Add files using upload-large-folder tool

README.md

@@ -0,0 +1,16 @@
+Charged set
+Created on Jan 1 2026. 
+The following is used for training (residualized with fukui-2-mace and xdm.)
+`/home/ubuntu/efs/ajc/csp/csp-prod/csp_42ktrain_processed/residualized_32k_1Jan2025_filtered.extxyz`
+
+- Also included backup of intra dft with fixed splitting and charge intra dft. 
+The following runs where run:
+```
+cp /home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/charged_v0/intra_results.extxyz charged_v0_intra_results.extxyz
+```
+```
+cp -r ~/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/redo_splits_dft redo_splits_intra_dft
+```
+```
+cp -r /home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/moeity_charge_intra_45k_30Dec2025 moeity_charge_intra_45k_30Dec2025
+```

combine_filters_elec_mace.py

@@ -0,0 +1,70 @@
+from pathlib import Path
+from ase.io import read, write
+import matplotlib.pyplot as plt
+import numpy as np
+import pandas as pd
+
+save_dir = Path(__file__).parent
+
+atoms_all = read(Path(__file__).parent / "residualized_32k_1Jan2025.extxyz", index=":")
+all_ids = [atoms.info["identifier"] for atoms in atoms_all]
+all_ids_unique = list(set(all_ids))
+print(len(atoms_all))
+atoms_all = [atoms_all[all_ids.index(id)] for id in all_ids_unique]
+print(len(atoms_all))
+
+neutral_only = False
+
+force_energy_filter = pd.read_csv(save_dir / "force_energy_filter_summary.csv").drop_duplicates(subset="identifier")
+elec_mace_filter = pd.read_csv(save_dir / "electrostatic_mace_outliers.csv").drop_duplicates(subset="identifier")
+
+
+mask = force_energy_filter["pass_energy_filter"] & force_energy_filter["pass_inter_force_filter"] & force_energy_filter["pass_total_force_filter"]
+valid_identifiers = force_energy_filter[mask]["identifier"]
+
+
+# Electrostatic mace filter.
+valid_identifiers = [id for id in valid_identifiers if id not in elec_mace_filter["identifier"]]
+valid_identifiers = list(set(valid_identifiers))
+print(len(valid_identifiers))
+
+atoms_all = [atoms for atoms in atoms_all if atoms.info["identifier"] in valid_identifiers]
+print(len(atoms_all))
+
+# Only mace-off atom types. 
+atom_numbers = [1, 6, 7, 8, 9, 15, 16, 17, 35, 53]
+atoms_all = [a for a in atoms_all if set(a.numbers.tolist()) <= set(atom_numbers)]
+print(len(atoms_all))
+
+# Filter out test set atoms. 
+# TODO: 
+az_set_ids = [
+    "ACETAC",
+    "NDNHCL",
+    "PUDGOK",
+    "OMOJIJ",
+    "SUTHAZ",
+    "EPHEDR",
+    "SIKLIH",
+    "MELFIT",
+    "GAMNUE",
+    "COCAIN",
+    "IVUQOF",
+    "CYTSIN",
+    "BENZAC",
+    "ALOPUR",
+    "BZAMID",
+    "COYRUD",
+    "VUSDIX",
+    "BENZAC"
+]
+
+# TODO: Blind test set. Helicene set. 
+
+test_set_ids = az_set_ids
+
+atoms_all = [a for a in atoms_all if not any(a.info["identifier"].startswith(test_id) for test_id in test_set_ids)]
+print(len(atoms_all))
+write(save_dir / "residualized_32k_1Jan2025_filtered.extxyz", atoms_all)
+
+print(f"Saved {len(atoms_all)} atoms to {save_dir / 'residualized_32k_1Jan2025_filtered.extxyz'}")

concat_dft_intra.py

@@ -0,0 +1,70 @@
+"""Concat intra. With corrected splitting issues and charge issues and moeity consistency check."""
+from ase.io import read, write
+from tqdm import tqdm
+from pathlib import Path
+import pandas as pd
+
+# Location of data downloaded from https://huggingface.co/datasets/AngstromAI/csp_raw_dft. 
+hf_raw_data_dir = Path("/home/ubuntu/efs/ajc/csp/csp_raw_dft")
+output_filename = Path(__file__).parent / "B86bPBEXDM_intra_32k_30Dec2025.extxyz"
+
+
+index = ":" # Useful for debugging. 
+
+######### Next concat INTRA DFT DATA #########
+files_fhi_intra_first_8k = list((hf_raw_data_dir / "intra_B86bPBEXDM/train/0_to_8k").rglob("*b86bpbexdm_intra_no_box.extxyz"))
+fhi_aims_intra_atoms_first_8k = [read(file, index=index) for file in files_fhi_intra_first_8k]
+fhi_aims_intra_atoms_first_8k = [item for sublist in fhi_aims_intra_atoms_first_8k for item in sublist] # Single list. 
+
+files_fhi_intra_second_8_to_16k = list((hf_raw_data_dir / "intra_B86bPBEXDM/train/8_to_16k").rglob("*b86bpbexdm_intra_no_box.extxyz"))
+fhi_aims_intra_atoms_second_8_to_16k = [read(file, index=index) for file in files_fhi_intra_second_8_to_16k]
+fhi_aims_intra_atoms_second_8_to_16k = [item for sublist in fhi_aims_intra_atoms_second_8_to_16k for item in sublist] # Single list. 
+
+files_fhi_intra_third_16_to_32k = list((hf_raw_data_dir / "intra_B86bPBEXDM/train/16_to_32k").rglob("*b86bpbexdm_intra_no_box.extxyz"))
+fhi_aims_intra_atoms_third_16_to_32k = [read(file, index=index) for file in files_fhi_intra_third_16_to_32k]
+fhi_aims_intra_atoms_third_16_to_32k = [item for sublist in fhi_aims_intra_atoms_third_16_to_32k for item in sublist] # Single list. 
+
+fhi_intra_atoms = fhi_aims_intra_atoms_first_8k + fhi_aims_intra_atoms_second_8_to_16k + fhi_aims_intra_atoms_third_16_to_32k
+identifiers_intra = [atom.info["identifier"] for atom in fhi_intra_atoms]
+# Drop duplicates.
+fhi_intra_atoms = [fhi_intra_atoms[identifiers_intra.index(id)] for id in list(set(identifiers_intra))]
+identifiers_intra = [atom.info["identifier"] for atom in fhi_intra_atoms]
+assert len(identifiers_intra) == len(set(identifiers_intra)) # Check no duplicates.
+
+# Get corrected DFT intra where splitting issues are corrected. 
+files_fhi_intra_first_fixed = list((hf_raw_data_dir / "intra_B86bPBEXDM/train/redo_splits_dft").rglob("*intra_results.extxyz"))
+fhi_aims_intra_atoms_fixed = [read(file, index=index) for file in files_fhi_intra_first_fixed]
+fhi_aims_intra_atoms_fixed = [item for sublist in fhi_aims_intra_atoms_fixed for item in sublist] # Single list. 
+
+
+# Replace intra atoms with corrected ones. 
+identifiers_intra_fixed = [atom.info["identifier"] for atom in fhi_aims_intra_atoms_fixed]
+for identifier in identifiers_intra_fixed:
+    index = identifiers_intra.index(identifier)
+    fhi_intra_atoms[index] = fhi_aims_intra_atoms_fixed[identifiers_intra_fixed.index(identifier)]
+
+print(f"Length of first 8k: {len(fhi_aims_intra_atoms_first_8k)}")
+print(f"Length of second 8 to 16k: {len(fhi_aims_intra_atoms_second_8_to_16k)}")
+print(f"Length of third 16 to 32k: {len(fhi_aims_intra_atoms_third_16_to_32k)}")
+print(f"Length of fixed splitting redo: {len(fhi_aims_intra_atoms_fixed)}")
+print(f"Length of total intra: {len(fhi_intra_atoms)}")
+
+######### Include charged atoms. #########
+# First drop all charged atoms from the intra set. 
+
+# ccdc_id_moeity.csv  charged_intra_ids.csv  dodgey_ids.csv
+charged_intra_ids = pd.read_csv("/home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/moeity_charge_intra_45k_30Dec2025/charged_intra_ids.csv")
+dodgey_ids = pd.read_csv("/home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/moeity_charge_intra_45k_30Dec2025/dodgey_ids.csv")
+
+print(len(fhi_intra_atoms))
+fhi_intra_atoms = [atom for atom in fhi_intra_atoms if atom.info["identifier"] not in dodgey_ids["identifier"].tolist()]
+print(len(fhi_intra_atoms))
+
+fhi_intra_atoms = [atom for atom in fhi_intra_atoms if atom.info["identifier"] not in charged_intra_ids["identifier"].tolist()]
+print(len(fhi_intra_atoms))
+# Now add charged intra atoms. 
+charged_intra_atoms = read("/home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/charged_v0/intra_results.extxyz", ":")
+
+fhi_intra_atoms = fhi_intra_atoms + charged_intra_atoms
+print(len(fhi_intra_atoms))
+write(images=fhi_intra_atoms, format="extxyz", filename=output_filename, append=True)

concat_dft_total.py

@@ -0,0 +1,50 @@
+import numpy as np
+from ase import Atoms
+from ase.io import read, write
+from pathlib import Path
+
+# Location of data downloaded from https://huggingface.co/datasets/AngstromAI/csp_raw_dft. 
+hf_raw_data_dir = Path("/home/ubuntu/efs/ajc/csp/csp_raw_dft")
+output_filename = Path(__file__).parent / "B86bPBEXDM_total_45k_30Dec2025.extxyz"
+
+
+index = ":" # Useful for debugging. 
+
+######### FIRST CONCAT TOTAL DFT DATA #########
+files_third_8_to_16k_part1 = list((hf_raw_data_dir / "total_B86bPBEXDM/third_8_to_16k_part1").rglob("*b86bpbexdm.extxyz")) + list((hf_raw_data_dir / "total_B86bPBEXDM/third_8_to_16k_part2").rglob("*b86bpbexdm.extxyz"))
+fhi_aims_total_atoms_third_8_to_16k = [read(file, index=index) for file in files_third_8_to_16k_part1]
+fhi_aims_total_atoms_third_8_to_16k = [item for sublist in fhi_aims_total_atoms_third_8_to_16k for item in sublist] # Single list. 
+
+
+fhi_aims_total_atoms_first_4k = read(hf_raw_data_dir / "total_B86bPBEXDM/first_4k/traj_total_b86bpbexdm.extxyz", index=index)
+fhi_aims_total_atoms_first_4k_check = read(hf_raw_data_dir / "total_B86bPBEXDM/first_4k/batch_0_1000/traj_total_b86bpbexdm.extxyz", index=index)
+# Check the first atom is the same.
+assert fhi_aims_total_atoms_first_4k_check[0].info["identifier"] == fhi_aims_total_atoms_first_4k[0].info["identifier"]
+assert fhi_aims_total_atoms_first_4k_check[0].get_potential_energy() == fhi_aims_total_atoms_first_4k[0].get_potential_energy()
+
+fhi_aims_total_atoms_second_4_to_8k = read(hf_raw_data_dir / "total_B86bPBEXDM/second_4_to_8k/traj_total_b86bpbexdm.extxyz", index=index)
+
+
+files_fourth_16_to_32k = list((hf_raw_data_dir / "total_B86bPBEXDM/fourth_16_to_32k").rglob("*b86bpbexdm.extxyz"))
+fhi_aims_total_atoms_fourth_16_to_32k = [read(file, index=index) for file in files_fourth_16_to_32k]
+fhi_aims_total_atoms_fourth_16_to_32k = [item for sublist in fhi_aims_total_atoms_fourth_16_to_32k for item in sublist] # Single list. 
+
+
+# Fifth.
+files_fifth_32_to_42k = list((hf_raw_data_dir / "total_B86bPBEXDM/fifth_32_to_64k").rglob("*b86bpbexdm.extxyz"))
+fhi_aims_total_atoms_fifth_32_to_42k = [read(file, index=index) for file in files_fifth_32_to_42k]
+fhi_aims_total_atoms_fifth_32_to_42k = [item for sublist in fhi_aims_total_atoms_fifth_32_to_42k for item in sublist] # Single list. 
+
+fhi_total_atoms = fhi_aims_total_atoms_first_4k + fhi_aims_total_atoms_second_4_to_8k + fhi_aims_total_atoms_third_8_to_16k + fhi_aims_total_atoms_fourth_16_to_32k + fhi_aims_total_atoms_fifth_32_to_42k
+
+print(f"Length of first 4k: {len(fhi_aims_total_atoms_first_4k)}")
+print(f"Length of second 4 to 8k: {len(fhi_aims_total_atoms_second_4_to_8k)}")
+print(f"Length of third 8 to 16k: {len(fhi_aims_total_atoms_third_8_to_16k)}")
+print(f"Length of fourth 16 to 32k: {len(fhi_aims_total_atoms_fourth_16_to_32k)}")
+print(f"Length of fifth 32 to 42k: {len(fhi_aims_total_atoms_fifth_32_to_42k)}")
+print(f"Length of total total: {len(fhi_total_atoms)}")
+
+######### Complete processing and save. #########
+identifiers = [atom.info["identifier"] for atom in fhi_total_atoms]
+print(len(identifiers))
+write(images=fhi_total_atoms, format="extxyz", filename=output_filename, append=True)

concat_for_train.py

@@ -0,0 +1,108 @@
+from ase.io import read, write
+from ase.atoms import Atoms
+from ase.stress import voigt_6_to_full_3x3_stress
+from pathlib import Path
+import numpy as np
+from tqdm import tqdm
+
+from csp.utils.find_molecs import split_and_wrap_molecs
+
+def get_wrapped_pos(atoms):
+    """Needed for computing intra virials."""
+    atoms_copy = atoms.copy()
+    mol_id = split_and_wrap_molecs(atoms_copy, cutoff_multiplier=1.2, cutoff_shift=0.0)
+    assert "molID" in atoms_copy.arrays.keys()
+    return atoms_copy.positions
+
+
+output_filename = Path(__file__).parent / "residualized_32k_1Jan2025.extxyz"
+output_verbose_filename = Path(__file__).parent / "residualized_32k_1Jan2025_verbose.extxyz"
+
+index = ":" 
+dft_total = read("/home/ubuntu/efs/ajc/csp/csp-prod/csp_42ktrain_processed/B86bPBEXDM_total_45k_30Dec2025.extxyz", index=index)
+dft_intra = read("/home/ubuntu/efs/ajc/csp/csp-prod/csp_42ktrain_processed/B86bPBEXDM_intra_32k_30Dec2025.extxyz", index=index)
+
+fukui_2L = read("/home/ubuntu/efs/ajc/csp/csp-prod/csp_42ktrain_processed/fukui_2L_42k_1Jan2026.extxyz", index=index)
+xdm = read("/home/ubuntu/efs/ajc/csp/csp_raw_dft/model_outputs_42k/xdm_atoms.extxyz", index=index)
+
+
+ids_total = [atom.info["identifier"] for atom in dft_total]
+ids_intra = [atom.info["identifier"] for atom in dft_intra]
+ids_fukui = [atom.info["identifier"] for atom in fukui_2L]
+ids_xdm = [atom.info["identifier"] for atom in xdm]
+
+# Take intersection of all ids. 
+ids_all = set(ids_total) & set(ids_intra) & set(ids_fukui) & set(ids_xdm)
+print(len(ids_all))
+for id in tqdm(ids_all):
+    dft_total_a = dft_total[ids_total.index(id)]
+    dft_intra_a = dft_intra[ids_intra.index(id)]
+    fukui_2L_a = fukui_2L[ids_fukui.index(id)]
+    xdm_a = xdm[ids_xdm.index(id)]
+
+    new_atoms = Atoms(
+        symbols=dft_total_a.get_chemical_symbols(),
+        positions=dft_total_a.get_positions(),
+        cell=dft_total_a.get_cell(),
+        pbc=dft_total_a.get_pbc(),
+    )
+
+    new_atoms.info["identifier"] = id
+    dft_energy_interm = dft_total_a.get_potential_energy() - dft_intra_a.get_potential_energy()
+    dft_forces_interm = dft_total_a.get_forces() - dft_intra_a.get_forces()
+
+    # Get stress (using virials for intra).
+    volume = dft_total_a.get_volume()
+    if "molID" in dft_intra_a.arrays.keys():
+        del dft_intra_a.arrays["molID"] 
+    wrapped_pos = get_wrapped_pos(dft_intra_a)
+    intra_fhi_aims_virials = np.einsum("ni,nj->ij", wrapped_pos, dft_intra_a.get_forces())
+    intra_fhi_aims_stress = -intra_fhi_aims_virials / volume
+    dft_stress_interm = (
+        dft_total_a.get_stress(voigt=False) - intra_fhi_aims_stress
+    ).flatten()
+
+    fukui_energy_interm = fukui_2L_a.info['full_system_energy'] - fukui_2L_a.info['intra_energy']
+    fukui_forces_interm = fukui_2L_a.arrays['full_system_forces'] - fukui_2L_a.arrays['intra_forces']
+    fukui_stress_intra = -(np.einsum("ni,nj->ij", wrapped_pos, fukui_2L_a.arrays['intra_forces']) / volume).flatten()
+    fukui_stress_total = voigt_6_to_full_3x3_stress(fukui_2L_a.info['full_system_stress']).flatten()
+    fukui_stress_interm = fukui_stress_total - fukui_stress_intra
+    xdm_energy_interm = xdm_a.info["xdm_energy"]
+    xdm_forces_interm = xdm_a.arrays['xdm_forces']
+    xdm_stress_interm = xdm_a.info['xdm_stress'].flatten()
+
+    # Put it together. 
+    energy_interm = dft_energy_interm - fukui_energy_interm - xdm_energy_interm
+    forces_interm = dft_forces_interm - fukui_forces_interm - xdm_forces_interm
+    stress_interm = dft_stress_interm - fukui_stress_interm - xdm_stress_interm
+
+    new_atoms.info["energy_interm"] = energy_interm
+    new_atoms.arrays["forces_interm"] = forces_interm
+    new_atoms.info["stress_interm"] = stress_interm
+
+    write(images=new_atoms, format="extxyz", filename=output_filename, append=True)
+
+    new_atoms.info["dft_energy_interm"] = dft_energy_interm
+    new_atoms.info["dft_energy_total"] = dft_total_a.get_potential_energy()
+    new_atoms.info["dft_intra_energy"] = dft_intra_a.get_potential_energy()
+    new_atoms.arrays["dft_forces_total"] = dft_total_a.get_forces()
+    new_atoms.arrays["dft_forces_intra"] = dft_intra_a.get_forces()
+    new_atoms.arrays["dft_forces_interm"] = dft_forces_interm
+    new_atoms.info["dft_stress_interm"] = dft_stress_interm
+    new_atoms.info["dft_stress_total"] = dft_total_a.get_stress(voigt=False).flatten()
+    new_atoms.info["dft_stress_intra"] = intra_fhi_aims_stress.flatten()
+    new_atoms.info["fukui_energy_interm"] = fukui_energy_interm
+    new_atoms.arrays["fukui_forces_interm"] = fukui_forces_interm
+    new_atoms.info["fukui_stress_interm"] = fukui_stress_interm
+    new_atoms.info["fukui_stress_total"] = fukui_stress_total
+    new_atoms.info["fukui_stress_intra"] = fukui_stress_intra
+    new_atoms.arrays["fukui_forces_total"] = fukui_2L_a.arrays['full_system_forces']
+    new_atoms.arrays["fukui_forces_intra"] = fukui_2L_a.arrays['intra_forces']
+    new_atoms.info["fukui_intra_energy"] = fukui_2L_a.info['intra_energy']
+    new_atoms.info["fukui_energy_total"] = fukui_2L_a.info['full_system_energy']
+    new_atoms.info["xdm_energy_interm"] = xdm_energy_interm
+    new_atoms.arrays["xdm_forces_interm"] = xdm_forces_interm
+    new_atoms.info["xdm_stress_interm"] = xdm_stress_interm
+    new_atoms.info["xdm_energy_total"] = xdm_a.info['xdm_total_energy']
+    new_atoms.info["xdm_intra_energy"] = xdm_a.info['xdm_intra_energy']
+    write(images=new_atoms, format="extxyz", filename=output_verbose_filename, append=True)

concat_fukui_mace.py

@@ -0,0 +1,46 @@
+# Probably best to just add moeity info to extxyz and rerun the whole thing?
+# Then concat is not needed. There is the chance of fucking up concatting here if
+# done manually. Same for XDM. 
+from ase.io import read, write
+import pandas as pd
+from pathlib import Path
+from tqdm import tqdm
+
+index = ":"
+atoms_neutral = read('/home/ubuntu/efs/ajc/csp/csp_raw_dft/model_outputs_42k/mace_field_fukui_spin_2L_outputs.extxyz', index=index)
+
+######### Include charged atoms. #########
+# First drop all charged atoms from the intra set. 
+
+# ccdc_id_moeity.csv  charged_intra_ids.csv  dodgey_ids.csv
+charged_intra_ids = pd.read_csv("/home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/moeity_charge_intra_45k_30Dec2025/charged_intra_ids.csv")
+dodgey_ids = pd.read_csv("/home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/moeity_charge_intra_45k_30Dec2025/dodgey_ids.csv")
+
+print(len(atoms_neutral))
+atoms_neutral = [atom for atom in atoms_neutral if atom.info["identifier"] not in dodgey_ids["identifier"].tolist()]
+print(len(atoms_neutral))
+
+atoms_neutral = [atom for atom in atoms_neutral if atom.info["identifier"] not in charged_intra_ids["identifier"].tolist()]
+print(len(atoms_neutral))
+
+charged_atoms = read("/home/ubuntu/efs/ajc/csp/csp-prod_dev/outputs/point_eval/mace_field_fukui_spin_2L_outputs.extxyz", index=index)
+
+all_atoms = atoms_neutral + charged_atoms
+print(len(all_atoms))
+
+ids = [a.info["identifier"] for a in all_atoms]
+
+print(len(all_atoms))
+valid_atoms = []
+for atom in tqdm(all_atoms):
+    if "full_system_stress" not in atom.info.keys():
+        print(f"Atom {atom.info['identifier']}")
+    else:
+        valid_atoms.append(atom)
+all_atoms = valid_atoms
+print(len(all_atoms))
+
+output_filename = Path(__file__).parent / "fukui_2L_42k_1Jan2026.extxyz"
+write(images=all_atoms, format="extxyz", filename=output_filename, append=True)
+
+pass

electrostatic_mace_outliers.csv

@@ -0,0 +1,12 @@
+index,identifier
+0,JUVMUI
+1,IBEXES
+2,JOGRUS
+3,TFMETH
+4,TEJHOF
+5,GOKNOL
+6,TIKCIZ
+7,EFOWUS
+8,CURBUM
+9,ADGALA01
+10,WEGBUH

failed_decompositions.csv

@@ -0,0 +1 @@
+index,identifier

filter_by_electrostatic_mace.py

@@ -0,0 +1,35 @@
+from ase.io import read
+import numpy as np
+from glob import glob
+from tqdm import tqdm
+
+
+atoms_all = read("/home/ubuntu/efs/ajc/csp/csp-prod/csp_42ktrain_processed/residualized_32k_1Jan2025_verbose.extxyz", ":")
+# Get inter energies. 
+n_atoms = [len(a.numbers) for a in atoms_all]
+fhi_inter_energy = np.array([a.info["dft_energy_interm"] for a in atoms_all])
+model_inter_energy = np.array([a.info['fukui_energy_interm'] for a in atoms_all])
+inter_energy_residual_electrostatic_mace = fhi_inter_energy - model_inter_energy
+
+residualization_size_per_atom = np.abs(fhi_inter_energy) / n_atoms - np.abs(inter_energy_residual_electrostatic_mace) / n_atoms
+
+unsucessful_residual = residualization_size_per_atom < 0
+print(sum(unsucessful_residual))
+
+outliers_electrostatic_mace = np.arange(unsucessful_residual.shape[0])[unsucessful_residual]
+
+electrostatic_mace_outliers = [atoms_all[i].info["identifier"] for i in outliers_electrostatic_mace]
+# Save outliers to CSV file
+import csv
+from pathlib import Path
+
+output_file = Path("electrostatic_mace_outliers.csv")
+with open(output_file, 'w', newline='') as f:
+    writer = csv.writer(f)
+    writer.writerow(['index', 'identifier'])
+    for i, identifier in enumerate(electrostatic_mace_outliers):
+        writer.writerow([i, identifier])
+
+print(f"Saved {len(electrostatic_mace_outliers)} outliers to {output_file}")
+
+pass

filter_by_fail_intra_decomp.py

@@ -0,0 +1,86 @@
+from ase.io import read
+from ase import Atoms
+from ase.neighborlist import natural_cutoffs, NeighborList
+from tqdm import tqdm
+import numpy as np
+import csv
+from pathlib import Path
+
+from csp.utils.find_molecs import split_and_wrap_molecs, get_cutoffs
+
+def get_bonds(atoms):
+    """Get bonds from atoms using natural cutoffs."""
+    cutoffs = get_cutoffs(atoms, cutoff_multiplier=1.2, cutoff_shift=0.0)
+    nl = NeighborList(cutoffs, self_interaction=False, bothways=True, skin=0.0)
+    nl.update(atoms)
+    
+    bonds = []
+    for i in range(len(atoms)):
+        indices, offsets = nl.get_neighbors(i)
+        for j in indices:
+            if i < j:  # Avoid duplicate bonds
+                bond_length = atoms.get_distance(i, j)
+                bonds.append((i, j, bond_length))
+    return bonds
+
+
+
+def check_molecule_decompositions_type(atoms):
+        """Check that bonds before and after isolating molecules are the same. 
+        If not, then the postitions cannot be used for intra calculations."""
+        atoms = atoms.copy()
+        bonds_full_mol = get_bonds(atoms)
+
+
+        atoms_copy = atoms.copy()
+        if 'molID' in atoms_copy.arrays.keys():
+            del atoms_copy.arrays['molID']
+        molID = split_and_wrap_molecs(atoms_copy, cutoff_multiplier=1.2, cutoff_shift=0.0)
+
+        n_bonds_sum_individual_molecules1 = 0
+        for mol_id in np.unique(molID):
+            pos = atoms_copy.positions[molID == mol_id]
+            atoms_mol = Atoms(
+                positions=pos,
+                numbers=atoms.numbers[molID == mol_id],
+                cell=None,
+                pbc=False,
+            )
+            
+            # Get bonds for this molecule
+            bonds_mol = get_bonds(atoms_mol)
+
+            n_bonds_sum_individual_molecules1 += len(bonds_mol)
+
+        correct_n_bonds1 = n_bonds_sum_individual_molecules1 == len(bonds_full_mol)
+
+        return correct_n_bonds1
+    
+
+
+if __name__ == "__main__":
+    output_dir = Path(__file__).parent
+    atoms_list = read(Path(__file__).parent / "residualized_32k_1Jan2025.extxyz", ":")
+    print(len(atoms_list))
+
+    n_fails = 0
+    failed_cases = []
+    for i, atoms in tqdm(enumerate(atoms_list)):
+        identifier = atoms.info['identifier']
+        correct_n_bonds1 = check_molecule_decompositions_type(atoms)
+        if not correct_n_bonds1:
+            print(f"failed check {i} type 1")
+            n_fails += 1
+            print(f"failed check {i} {identifier}")
+            failed_cases.append([i, identifier])
+
+    print(f"n_fails: {n_fails}")
+    
+    # Write failed cases to CSV
+    with open(f'{output_dir}/failed_decompositions.csv', 'w', newline='') as csvfile:
+        writer = csv.writer(csvfile)
+        writer.writerow(['index', 'identifier'])
+        writer.writerows(failed_cases)
+    
+    print(f"Written {len(failed_cases)} failed cases to failed_decompositions.csv")
+

filter_by_force_energy.py

@@ -0,0 +1,141 @@
+from pathlib import Path
+from ase.io import read
+import matplotlib.pyplot as plt
+import numpy as np
+
+save_dir = Path(__file__).parent
+
+atoms_all = read(Path(__file__).parent / "residualized_32k_1Jan2025_verbose.extxyz", index=":")
+print(len(atoms_all))
+
+
+# The inter energy threshold was previously used for RESIDUALISED ENERGIES and wasnt per atom. 
+# Now we do per atom. Eyeballing the inter-energy hist is useful for selecting this threshold. 
+# 0.2 is a relatively relaxed threshold.
+inter_energy_per_atom_min_filter_threshold = -0.2  # eV/atom.
+inter_energy_per_atom_max_filter_threshold = 0.0  # eV/atom.
+inter_force_norm_filter_threshold = 4.0  # Theshold previously used for 8k set.
+total_force_norm_filter_threshold = 50.0 # eV/Å. Discussed on csp channel with Harry. 
+
+energies_per_atom = np.array([atoms.info['dft_energy_interm']/len(atoms) for atoms in atoms_all])
+
+
+inter_forces = [atoms.arrays['dft_forces_interm'] for atoms in atoms_all]
+inter_max_forces = [np.linalg.norm(f, axis=-1).max() for f in inter_forces]
+inter_force_norms = [np.linalg.norm(f, axis=-1) for f in inter_forces]
+
+total_forces = [atoms.arrays['dft_forces_total'] for atoms in atoms_all]
+total_max_forces = [np.linalg.norm(f, axis=-1).max() for f in total_forces]
+total_force_norms = [np.linalg.norm(f, axis=-1) for f in total_forces]
+
+identifiers = [atoms.info['identifier'] for atoms in atoms_all]
+
+
+print("max abs energy:", max(np.abs(energies_per_atom)))
+print("max inter force norm:", max(inter_max_forces))
+print("max total force norm:", max(total_max_forces))
+print(f"n above max inter energy: {np.sum(np.array(energies_per_atom) > inter_energy_per_atom_max_filter_threshold)}")
+print(f"n below max inter energy: {np.sum(np.array(energies_per_atom) < inter_energy_per_atom_min_filter_threshold)}")
+print(f"n above max inter force norm: {np.sum(np.array(inter_max_forces) > inter_force_norm_filter_threshold)}")
+print(f"n above max total force norm: {np.sum(np.array(total_max_forces) > total_force_norm_filter_threshold)}")
+
+
+plt.close("all")
+# Create symlog-spaced bins for energies
+min_val = -0.2
+max_val = 0.1
+
+# Create bins that work with symlog
+if min_val < -1:
+    neg_bins = -np.logspace(0, np.log10(abs(min_val)), 20)[::-1]  # from -max_neg to -1
+else:
+    neg_bins = np.array([])
+
+if max_val > 1:
+    pos_bins = np.logspace(0, np.log10(max_val), 20)  # from 1 to max_pos
+else:
+    pos_bins = np.array([])
+
+# Combine all bins
+energy_bins = np.concatenate([
+    neg_bins,
+    np.linspace(max(min_val, -1), min(max_val, 1), 20),  # linear around zero
+    pos_bins
+])
+energy_bins = np.unique(energy_bins)  # remove duplicates and ensure sorted
+
+plt.hist(energies_per_atom, bins=energy_bins, label='All', alpha=0.5, density=True)
+plt.xscale('symlog')
+plt.legend()
+plt.ylabel("Density")
+plt.xlabel("Energy (eV) per atom")
+plt.savefig(save_dir / "inter_energies_per_atom.png")
+
+
+plt.close("all")
+plt.hist(np.array(inter_max_forces), bins=np.logspace(np.log10(np.array(inter_max_forces).min()), np.log10(np.array(inter_max_forces).max()), 100), label='All', alpha=0.5, density=True)
+plt.legend()
+plt.xscale('log')
+plt.ylabel("Density")
+plt.xlabel("Maximum force (eV/Å)")
+plt.savefig(save_dir /  "inter_max_forces.png")
+
+
+plt.close("all")
+plt.hist(np.concatenate(inter_force_norms), bins=np.logspace(-3, np.log10(np.concatenate(inter_force_norms).max()), 100), label='All', alpha=0.5, density=True)
+plt.legend()
+plt.xscale('log')
+plt.ylabel("Density")
+plt.xlabel("Force norm (eV/Å)")
+plt.savefig(save_dir / "inter_force_all_norms.png")
+
+
+
+plt.close("all")
+plt.hist(np.stack(total_max_forces), bins=np.logspace(np.log10(np.stack(total_max_forces).min()), np.log10(np.stack(total_max_forces).max()), 100), label='All', alpha=0.5, density=True)
+plt.legend()
+plt.xscale('log')
+plt.ylabel("Density")
+plt.xlabel("Maximum force (eV/Å)")
+plt.savefig(save_dir / "total_max_forces.png")
+
+plt.close("all")
+plt.hist(np.concatenate(total_force_norms), bins=np.logspace(-3, np.log10(np.concatenate(total_force_norms).max()), 100), label='All', alpha=0.5, density=True)
+plt.legend()
+plt.xscale('log')
+plt.ylabel("Density")
+plt.xlabel("Force norm (eV/Å)")
+plt.savefig(save_dir / "total_force_all_norms.png")
+
+print("Done")
+
+# Create CSV with identifier, force norms, and filter pass/fail status
+import csv
+csv_data = []
+for i, identifier in enumerate(identifiers):
+    max_inter_force = inter_max_forces[i]
+    max_total_force = total_max_forces[i]
+    
+    # Check if passes each filter
+    pass_energy_filter = energies_per_atom[i] >= inter_energy_per_atom_min_filter_threshold and energies_per_atom[i] <= inter_energy_per_atom_max_filter_threshold
+    pass_inter_force_filter = max_inter_force <= inter_force_norm_filter_threshold
+    pass_total_force_filter = max_total_force <= total_force_norm_filter_threshold
+    
+    csv_data.append([
+        identifier,
+        energies_per_atom[i],
+        max_inter_force,
+        max_total_force,
+        pass_energy_filter,
+        pass_inter_force_filter,
+        pass_total_force_filter
+    ])
+
+with open(save_dir / 'force_energy_filter_summary.csv', 'w', newline='') as csvfile:
+    writer = csv.writer(csvfile)
+    writer.writerow(['identifier', 'inter_energy_per_atom', 'max_inter_force_norm', 'max_total_force_norm', 
+                     'pass_energy_filter', 'pass_inter_force_filter', 'pass_total_force_filter'])
+    writer.writerows(csv_data)
+
+print(f"Written filter summary to {save_dir / 'force_energy_filter_summary.csv'}")
+

redo_splits_intra_dft/tranch_160_to_180/20251123_214958.txt

@@ -0,0 +1,13 @@
+HEAD is now at d22e23d b86bpbe xdm total and intra (#1)
+Already on 'main'
+Your branch is up to date with 'origin/main'.
+From github.com:Angstrom-AI/cspdft
+   d22e23d..fd18443  main       -> origin/main
+ * [new branch]      loll/dev2  -> origin/loll/dev2
+Updating d22e23d..fd18443
+Fast-forward
+ README.md            | 6 ++++++
+ scripts/run_intra.py | 7 ++++++-
+ scripts/run_total.py | 7 ++++++-
+ 3 files changed, 18 insertions(+), 2 deletions(-)
+

redo_splits_intra_dft/tranch_160_to_180/done.txt

@@ -0,0 +1 @@
+Script is done.

redo_splits_intra_dft/tranch_160_to_180/outputs/DUHRED/0/control.in

@@ -0,0 +1,362 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 21:58:01 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
+#
+################################################################################
+  species        O
+#     global species definitions
+    nucleus             8
+    mass                15.9994
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         36 7.0
+    radial_multiplier   2
+     angular_grids specified
+      division   0.1817   50
+      division   0.3417  110
+      division   0.4949  194
+      division   0.6251  302
+      division   0.8014  434
+#      division   0.8507  590
+#      division   0.8762  770
+#      division   0.9023  974
+#      division   1.2339 1202
+#      outer_grid 974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   4.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   3.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -699.05 meV to -159.38 meV
+     hydro 2 p 1.8
+     hydro 3 d 7.6
+     hydro 3 s 6.4
+#  "Second tier" - improvements: -49.91 meV to -5.39 meV
+     hydro 4 f 11.6
+     hydro 3 p 6.2
+     hydro 3 d 5.6
+     hydro 5 g 17.6
+     hydro 1 s 0.75
+#  "Third tier" - improvements: -2.83 meV to -0.50 meV
+#     ionic 2 p auto
+#     hydro 4 f 10.8
+#     hydro 4 d 4.7
+#     hydro 2 s 6.8
+#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+#     hydro 3 p 5
+#     hydro 3 s 3.3
+#     hydro 5 g 15.6
+#     hydro 4 f 17.6
+#     hydro 4 d 14
+# Further basis functions - -0.08 meV and below
+#     hydro 3 s 2.1
+#     hydro 4 d 11.6
+#     hydro 3 p 16
+#     hydro 2 s 17.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for N atom (to be pasted into control.in file)
+#
+################################################################################
+  species        N
+#     global species definitions
+    nucleus             7
+    mass                14.0067
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         35 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1841   50
+      division   0.3514  110
+      division   0.5126  194
+      division   0.6292  302
+      division   0.6939  434
+#      division   0.7396  590
+#      division   0.7632  770
+#      division   0.8122  974
+#      division   1.1604 1202
+#      outer_grid  974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   3.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   2.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -1193.42 meV to -220.60 meV
+     hydro 2 p 1.8
+     hydro 3 d 6.8
+     hydro 3 s 5.8
+#  "Second tier" - improvements: -80.21 meV to -6.86 meV
+     hydro 4 f 10.8
+     hydro 3 p 5.8
+     hydro 1 s 0.8
+     hydro 5 g 16
+     hydro 3 d 4.9
+#  "Third tier" - improvements: -4.29 meV to -0.53 meV
+#     hydro 3 s 16
+#     ionic 2 p auto
+#     hydro 3 d 6.6
+#     hydro 4 f 11.6
+#  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
+#     hydro 2 p 4.5
+#     hydro 2 s 2.4
+#     hydro 5 g 14.4
+#     hydro 4 d 14.4
+#     hydro 4 f 16.8
+# Further basis functions - -0.21 meV and below
+#     hydro 3 p 14.8
+#     hydro 3 s 4.4
+#     hydro 3 d 19.6
+#     hydro 5 g 12.8
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for C atom (to be pasted into control.in file)
+#
+################################################################################
+  species        C
+#     global species definitions
+    nucleus             6
+    mass                12.0107
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         34 7.0
+    radial_multiplier   2
+    angular_grids specified
+      division   0.2187   50
+      division   0.4416  110
+      division   0.6335  194
+      division   0.7727  302
+      division   0.8772  434
+#      division   0.9334  590
+#      division   0.9924  770
+#      division   1.0230  974
+#      division   1.5020 1202
+#     outer_grid  974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   2.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   1.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -1214.57 meV to -155.61 meV
+     hydro 2 p 1.7
+     hydro 3 d 6
+     hydro 2 s 4.9
+#  "Second tier" - improvements: -67.75 meV to -5.23 meV
+     hydro 4 f 9.8
+     hydro 3 p 5.2
+     hydro 3 s 4.3
+     hydro 5 g 14.4
+     hydro 3 d 6.2
+#  "Third tier" - improvements: -2.43 meV to -0.60 meV
+#     hydro 2 p 5.6
+#     hydro 2 s 1.4
+#     hydro 3 d 4.9
+#     hydro 4 f 11.2
+#  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
+#     hydro 2 p 2.1
+#     hydro 5 g 16.4
+#     hydro 4 d 13.2
+#     hydro 3 s 13.6
+#     hydro 4 f 17.6
+#  Further basis functions - improvements: -0.08 meV and below
+#     hydro 3 s 2
+#     hydro 3 p 6
+#     hydro 4 d 20
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/DUHRED/0/geometry.in

@@ -0,0 +1,72 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 21:58:01 2025
+
+#=======================================================
+atom -0.7402679300000000 6.1703372099999996 3.2670115100000001 O
+atom 0.7402679300000000 -6.1703372099999996 -3.2670115100000001 O
+atom -0.2596106900000000 0.5276064100000000 0.3856941300000000 N
+atom 0.2596106900000000 -0.5276064100000000 -0.3856941300000000 N
+atom 0.5658570500000000 1.5097227200000001 0.4487110900000000 C
+atom -0.5658570500000000 -1.5097227200000001 -0.4487110900000000 C
+atom 0.2413140600000000 2.7190002600000001 1.1920074500000000 C
+atom -0.2413140600000000 -2.7190002600000001 -1.1920074500000000 C
+atom 1.1831092500000000 3.7363520600000002 1.3081712400000001 C
+atom -1.1831092500000000 -3.7363520600000002 -1.3081712400000001 C
+atom 0.9022693200000000 4.9019644400000004 2.0005985000000002 C
+atom -0.9022693200000000 -4.9019644400000004 -2.0005985000000002 C
+atom -0.3348761000000000 5.0685924099999999 2.5806581700000000 C
+atom 0.3348761000000000 -5.0685924099999999 -2.5806581700000000 C
+atom -1.2934221100000001 4.0598829500000004 2.4682905900000001 C
+atom 1.2934221100000001 -4.0598829500000004 -2.4682905900000001 C
+atom -1.0049651399999999 2.9074230299999999 1.7948443400000000 C
+atom 1.0049651399999999 -2.9074230299999999 -1.7948443400000000 C
+atom 0.1933823300000000 7.2456930300000000 3.4742841400000000 C
+atom -0.1933823300000000 -7.2456930300000000 -3.4742841400000000 C
+atom -0.5163194100000000 8.2691152599999995 4.3193187300000000 C
+atom 0.5163194100000000 -8.2691152599999995 -4.3193187300000000 C
+atom 0.3635068600000000 9.4613685000000007 4.6647731200000004 C
+atom -0.3635068600000000 -9.4613685000000007 -4.6647731200000004 C
+atom -0.3652006800000000 10.5206326800000003 5.4634940299999997 C
+atom 0.3652006800000000 -10.5206326800000003 -5.4634940299999997 C
+atom 0.4959793000000000 11.7051083200000008 5.8393180400000002 C
+atom -0.4959793000000000 -11.7051083200000008 -5.8393180400000002 C
+atom -0.2407270500000000 12.7883099100000006 6.5894475699999999 C
+atom 0.2407270500000000 -12.7883099100000006 -6.5894475699999999 C
+atom 1.5246684300000000 1.4367160000000001 -0.0624358300000000 H
+atom -1.5246684300000000 -1.4367160000000001 0.0624358300000000 H
+atom 2.1610481300000002 3.6134085800000002 0.8450877300000000 H
+atom -2.1610481300000002 -3.6134085800000002 -0.8450877300000000 H
+atom 1.6563355200000001 5.6830091899999999 2.0858839699999998 H
+atom -1.6563355200000001 -5.6830091899999999 -2.0858839699999998 H
+atom -2.2755361100000000 4.1926402400000002 2.9196742000000002 H
+atom 2.2755361100000000 -4.1926402400000002 -2.9196742000000002 H
+atom -1.7576917599999999 2.1234157200000001 1.7266417800000000 H
+atom 1.7576917599999999 -2.1234157200000001 -1.7266417800000000 H
+atom 1.0797760999999999 6.8803365699999999 3.9907574399999999 H
+atom -1.0797760999999999 -6.8803365699999999 -3.9907574399999999 H
+atom 0.4834599400000000 7.6816602899999999 2.5194482100000002 H
+atom -0.4834599400000000 -7.6816602899999999 -2.5194482100000002 H
+atom -1.3882341700000000 8.6267037299999991 3.7735843099999999 H
+atom 1.3882341700000000 -8.6267037299999991 -3.7735843099999999 H
+atom -0.8372959600000000 7.7937819499999996 5.2450377899999996 H
+atom 0.8372959600000000 -7.7937819499999996 -5.2450377899999996 H
+atom 1.2124652300000001 9.1088771299999998 5.2486745499999996 H
+atom -1.2124652300000001 -9.1088771299999998 -5.2486745499999996 H
+atom 0.7207876900000000 9.9092058699999992 3.7386592500000000 H
+atom -0.7207876900000000 -9.9092058699999992 -3.7386592500000000 H
+atom -1.2039759500000000 10.8811282800000004 4.8698667300000000 H
+atom 1.2039759500000000 -10.8811282800000004 -4.8698667300000000 H
+atom -0.7381935600000000 10.0637051999999994 6.3789253900000000 H
+atom 0.7381935600000000 -10.0637051999999994 -6.3789253900000000 H
+atom 1.3123485399999999 11.3493743100000000 6.4661697000000000 H
+atom -1.3123485399999999 -11.3493743100000000 -6.4661697000000000 H
+atom 0.9015362500000000 12.1368727100000005 4.9255418300000002 H
+atom -0.9015362500000000 -12.1368727100000005 -4.9255418300000002 H
+atom 0.4463113000000000 13.6007069999999999 6.8215321800000002 H
+atom -0.4463113000000000 -13.6007069999999999 -6.8215321800000002 H
+atom -1.0553801400000000 13.1665538099999999 5.9736656300000002 H
+atom 1.0553801400000000 -13.1665538099999999 -5.9736656300000002 H
+atom -0.6445768500000000 12.3790554099999994 7.5142935000000000 H
+atom 0.6445768500000000 -12.3790554099999994 -7.5142935000000000 H

redo_splits_intra_dft/tranch_160_to_180/outputs/DUHRED/2/control.in

@@ -0,0 +1,93 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 21:59:37 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/DUHRED/success.txt

@@ -0,0 +1 @@
+98.9222s

redo_splits_intra_dft/tranch_160_to_180/outputs/POVDEJ/0/control.in

@@ -0,0 +1,362 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:05:06 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for N atom (to be pasted into control.in file)
+#
+################################################################################
+  species        N
+#     global species definitions
+    nucleus             7
+    mass                14.0067
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         35 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1841   50
+      division   0.3514  110
+      division   0.5126  194
+      division   0.6292  302
+      division   0.6939  434
+#      division   0.7396  590
+#      division   0.7632  770
+#      division   0.8122  974
+#      division   1.1604 1202
+#      outer_grid  974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   3.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   2.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -1193.42 meV to -220.60 meV
+     hydro 2 p 1.8
+     hydro 3 d 6.8
+     hydro 3 s 5.8
+#  "Second tier" - improvements: -80.21 meV to -6.86 meV
+     hydro 4 f 10.8
+     hydro 3 p 5.8
+     hydro 1 s 0.8
+     hydro 5 g 16
+     hydro 3 d 4.9
+#  "Third tier" - improvements: -4.29 meV to -0.53 meV
+#     hydro 3 s 16
+#     ionic 2 p auto
+#     hydro 3 d 6.6
+#     hydro 4 f 11.6
+#  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
+#     hydro 2 p 4.5
+#     hydro 2 s 2.4
+#     hydro 5 g 14.4
+#     hydro 4 d 14.4
+#     hydro 4 f 16.8
+# Further basis functions - -0.21 meV and below
+#     hydro 3 p 14.8
+#     hydro 3 s 4.4
+#     hydro 3 d 19.6
+#     hydro 5 g 12.8
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
+#
+################################################################################
+  species        O
+#     global species definitions
+    nucleus             8
+    mass                15.9994
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         36 7.0
+    radial_multiplier   2
+     angular_grids specified
+      division   0.1817   50
+      division   0.3417  110
+      division   0.4949  194
+      division   0.6251  302
+      division   0.8014  434
+#      division   0.8507  590
+#      division   0.8762  770
+#      division   0.9023  974
+#      division   1.2339 1202
+#      outer_grid 974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   4.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   3.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -699.05 meV to -159.38 meV
+     hydro 2 p 1.8
+     hydro 3 d 7.6
+     hydro 3 s 6.4
+#  "Second tier" - improvements: -49.91 meV to -5.39 meV
+     hydro 4 f 11.6
+     hydro 3 p 6.2
+     hydro 3 d 5.6
+     hydro 5 g 17.6
+     hydro 1 s 0.75
+#  "Third tier" - improvements: -2.83 meV to -0.50 meV
+#     ionic 2 p auto
+#     hydro 4 f 10.8
+#     hydro 4 d 4.7
+#     hydro 2 s 6.8
+#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+#     hydro 3 p 5
+#     hydro 3 s 3.3
+#     hydro 5 g 15.6
+#     hydro 4 f 17.6
+#     hydro 4 d 14
+# Further basis functions - -0.08 meV and below
+#     hydro 3 s 2.1
+#     hydro 4 d 11.6
+#     hydro 3 p 16
+#     hydro 2 s 17.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for C atom (to be pasted into control.in file)
+#
+################################################################################
+  species        C
+#     global species definitions
+    nucleus             6
+    mass                12.0107
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         34 7.0
+    radial_multiplier   2
+    angular_grids specified
+      division   0.2187   50
+      division   0.4416  110
+      division   0.6335  194
+      division   0.7727  302
+      division   0.8772  434
+#      division   0.9334  590
+#      division   0.9924  770
+#      division   1.0230  974
+#      division   1.5020 1202
+#     outer_grid  974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   2.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   1.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -1214.57 meV to -155.61 meV
+     hydro 2 p 1.7
+     hydro 3 d 6
+     hydro 2 s 4.9
+#  "Second tier" - improvements: -67.75 meV to -5.23 meV
+     hydro 4 f 9.8
+     hydro 3 p 5.2
+     hydro 3 s 4.3
+     hydro 5 g 14.4
+     hydro 3 d 6.2
+#  "Third tier" - improvements: -2.43 meV to -0.60 meV
+#     hydro 2 p 5.6
+#     hydro 2 s 1.4
+#     hydro 3 d 4.9
+#     hydro 4 f 11.2
+#  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
+#     hydro 2 p 2.1
+#     hydro 5 g 16.4
+#     hydro 4 d 13.2
+#     hydro 3 s 13.6
+#     hydro 4 f 17.6
+#  Further basis functions - improvements: -0.08 meV and below
+#     hydro 3 s 2
+#     hydro 3 p 6
+#     hydro 4 d 20
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/POVDEJ/0/geometry.in

@@ -0,0 +1,47 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:05:06 2025
+
+#=======================================================
+atom 5.6189794600000003 0.4337663000000000 8.2007339899999998 N
+atom 6.0334954600000001 5.6458537599999996 3.3768333600000000 O
+atom 4.8118819700000000 5.1069259000000002 5.9529424500000001 O
+atom 2.0802780900000002 5.5010890300000002 6.5035690400000004 O
+atom 6.3612604700000004 1.9812726300000001 3.7782247099999999 C
+atom 6.4438625700000003 3.2573457600000002 3.2399486199999998 C
+atom 5.9909312799999999 4.3889886200000001 3.9130510300000001 C
+atom 5.4822927600000000 4.1754671200000004 5.1882404700000002 C
+atom 4.1575679299999999 4.3650512700000004 7.0377282900000004 C
+atom 2.6573721400000001 4.2518091399999998 6.8010103199999996 C
+atom 2.3204958400000000 3.1484810500000000 5.8561968400000000 C
+atom 2.8634567899999999 1.9476727700000001 6.0260162599999996 C
+atom 4.7494163199999999 0.5000192300000000 6.9625960700000000 C
+atom 5.5780897800000000 0.4435700700000000 5.6668224599999997 C
+atom 5.8699995400000002 1.7973129800000001 5.0667938599999998 C
+atom 5.5084161099999998 2.9267837299999999 5.7635680699999998 C
+atom 4.8384666599999999 2.9741142200000001 7.1015392300000002 C
+atom 3.8796772100000001 1.7624884199999999 7.1138897300000004 C
+atom 5.8149041500000003 2.8882009700000002 8.2789538500000006 C
+atom 6.5618677800000000 1.5829279500000000 8.3067424800000005 C
+atom 6.3309006300000004 -0.8583406400000000 8.3705534099999994 C
+atom 4.9882802200000000 0.5135132100000001 8.9919895499999996 H
+atom 5.6347472700000001 5.6314614599999997 2.4675275800000001 H
+atom 2.0994558300000001 5.6492466600000002 5.5218687199999996 H
+atom 6.6815922600000004 1.1219649500000000 3.1909377100000000 H
+atom 6.8810511500000002 3.3789392000000000 2.2499940500000002 H
+atom 4.3294563500000001 4.8870905799999997 7.9778588700000004 H
+atom 2.2326804299999998 3.9551710199999999 7.7589050400000001 H
+atom 1.6326505000000000 3.3260246699999998 5.0308127200000001 H
+atom 2.5761449800000000 1.1136265800000000 5.3874746699999996 H
+atom 4.0873351700000002 -0.3645357100000000 6.9731866199999999 H
+atom 5.0282006800000003 -0.1447998000000000 4.9337686500000002 H
+atom 6.5259746999999999 -0.0451317400000000 5.8872892300000004 H
+atom 3.3674424900000002 1.7263322000000001 8.0742236700000003 H
+atom 5.2544160900000003 2.9908176599999998 9.2069912200000008 H
+atom 6.5342511200000004 3.7017273999999998 8.1974919899999996 H
+atom 7.1141425800000002 1.5070066700000000 9.2422416199999997 H
+atom 7.2585882699999997 1.5519440300000000 7.4703561199999999 H
+atom 6.9310614199999998 -0.8255070200000000 9.2786550200000004 H
+atom 5.6043199899999996 -1.6661223500000000 8.4446461399999997 H
+atom 6.9793981499999997 -1.0309403100000001 7.5128933099999999 H

redo_splits_intra_dft/tranch_160_to_180/outputs/POVDEJ/1/control.in

@@ -0,0 +1,272 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:07:45 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
+#
+################################################################################
+  species        O
+#     global species definitions
+    nucleus             8
+    mass                15.9994
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         36 7.0
+    radial_multiplier   2
+     angular_grids specified
+      division   0.1817   50
+      division   0.3417  110
+      division   0.4949  194
+      division   0.6251  302
+      division   0.8014  434
+#      division   0.8507  590
+#      division   0.8762  770
+#      division   0.9023  974
+#      division   1.2339 1202
+#      outer_grid 974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   4.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   3.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -699.05 meV to -159.38 meV
+     hydro 2 p 1.8
+     hydro 3 d 7.6
+     hydro 3 s 6.4
+#  "Second tier" - improvements: -49.91 meV to -5.39 meV
+     hydro 4 f 11.6
+     hydro 3 p 6.2
+     hydro 3 d 5.6
+     hydro 5 g 17.6
+     hydro 1 s 0.75
+#  "Third tier" - improvements: -2.83 meV to -0.50 meV
+#     ionic 2 p auto
+#     hydro 4 f 10.8
+#     hydro 4 d 4.7
+#     hydro 2 s 6.8
+#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+#     hydro 3 p 5
+#     hydro 3 s 3.3
+#     hydro 5 g 15.6
+#     hydro 4 f 17.6
+#     hydro 4 d 14
+# Further basis functions - -0.08 meV and below
+#     hydro 3 s 2.1
+#     hydro 4 d 11.6
+#     hydro 3 p 16
+#     hydro 2 s 17.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for C atom (to be pasted into control.in file)
+#
+################################################################################
+  species        C
+#     global species definitions
+    nucleus             6
+    mass                12.0107
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         34 7.0
+    radial_multiplier   2
+    angular_grids specified
+      division   0.2187   50
+      division   0.4416  110
+      division   0.6335  194
+      division   0.7727  302
+      division   0.8772  434
+#      division   0.9334  590
+#      division   0.9924  770
+#      division   1.0230  974
+#      division   1.5020 1202
+#     outer_grid  974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   2.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   1.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -1214.57 meV to -155.61 meV
+     hydro 2 p 1.7
+     hydro 3 d 6
+     hydro 2 s 4.9
+#  "Second tier" - improvements: -67.75 meV to -5.23 meV
+     hydro 4 f 9.8
+     hydro 3 p 5.2
+     hydro 3 s 4.3
+     hydro 5 g 14.4
+     hydro 3 d 6.2
+#  "Third tier" - improvements: -2.43 meV to -0.60 meV
+#     hydro 2 p 5.6
+#     hydro 2 s 1.4
+#     hydro 3 d 4.9
+#     hydro 4 f 11.2
+#  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
+#     hydro 2 p 2.1
+#     hydro 5 g 16.4
+#     hydro 4 d 13.2
+#     hydro 3 s 13.6
+#     hydro 4 f 17.6
+#  Further basis functions - improvements: -0.08 meV and below
+#     hydro 3 s 2
+#     hydro 3 p 6
+#     hydro 4 d 20
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/POVDEJ/1/geometry.in

@@ -0,0 +1,27 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:07:45 2025
+
+#=======================================================
+atom 3.2466553899999999 5.1334207799999998 -0.1965788400000000 O
+atom 5.0042037700000002 5.5208494999999997 1.0631724700000000 O
+atom 1.9315422000000000 6.5854823700000003 3.9531901700000001 O
+atom 3.7747973799999999 5.3187128000000001 0.9108496000000000 C
+atom 2.8698694300000001 5.2891116100000000 2.1366370200000002 C
+atom 2.8621863300000001 6.6231885600000000 2.8786964099999999 C
+atom 2.6300951600000002 7.7879155300000003 1.9513794700000000 C
+atom 3.5979051800000001 8.7536077799999994 1.7990565999999999 C
+atom 3.4267460100000000 9.8210270200000007 0.9571639800000000 C
+atom 2.2685516500000000 9.9682819800000004 0.2480392700000000 C
+atom 1.2896753900000000 9.0214337699999998 0.3766903400000000 C
+atom 1.4590044499999999 7.9247945399999997 1.2165245499999999 C
+atom 1.0763056700000000 6.1924728399999998 3.6367085299999999 H
+atom 1.8543457699999999 5.0591560700000002 1.8176338200000000 H
+atom 3.2221123899999999 4.5127236300000000 2.8141856100000000 H
+atom 3.8512941399999998 6.7530206799999997 3.3154307799999998 H
+atom 4.5254886499999998 8.6673526699999996 2.3630320299999998 H
+atom 4.2211172299999999 10.5585763900000007 0.8524471600000000 H
+atom 2.1268396300000001 10.8252496300000001 -0.4088160600000000 H
+atom 0.3637774800000000 9.1274357599999991 -0.1866891700000000 H
+atom 0.6740281700000000 7.1743667200000001 1.2976776400000001 H

redo_splits_intra_dft/tranch_160_to_180/outputs/POVDEJ/success.txt

@@ -0,0 +1 @@
+221.9485s

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/0/control.in

@@ -0,0 +1,272 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:10:35 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for C atom (to be pasted into control.in file)
+#
+################################################################################
+  species        C
+#     global species definitions
+    nucleus             6
+    mass                12.0107
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         34 7.0
+    radial_multiplier   2
+    angular_grids specified
+      division   0.2187   50
+      division   0.4416  110
+      division   0.6335  194
+      division   0.7727  302
+      division   0.8772  434
+#      division   0.9334  590
+#      division   0.9924  770
+#      division   1.0230  974
+#      division   1.5020 1202
+#     outer_grid  974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   2.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   1.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.25 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -1214.57 meV to -155.61 meV
+     hydro 2 p 1.7
+     hydro 3 d 6
+     hydro 2 s 4.9
+#  "Second tier" - improvements: -67.75 meV to -5.23 meV
+     hydro 4 f 9.8
+     hydro 3 p 5.2
+     hydro 3 s 4.3
+     hydro 5 g 14.4
+     hydro 3 d 6.2
+#  "Third tier" - improvements: -2.43 meV to -0.60 meV
+#     hydro 2 p 5.6
+#     hydro 2 s 1.4
+#     hydro 3 d 4.9
+#     hydro 4 f 11.2
+#  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
+#     hydro 2 p 2.1
+#     hydro 5 g 16.4
+#     hydro 4 d 13.2
+#     hydro 3 s 13.6
+#     hydro 4 f 17.6
+#  Further basis functions - improvements: -0.08 meV and below
+#     hydro 3 s 2
+#     hydro 3 p 6
+#     hydro 4 d 20
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
+#
+################################################################################
+  species        O
+#     global species definitions
+    nucleus             8
+    mass                15.9994
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         36 7.0
+    radial_multiplier   2
+     angular_grids specified
+      division   0.1817   50
+      division   0.3417  110
+      division   0.4949  194
+      division   0.6251  302
+      division   0.8014  434
+#      division   0.8507  590
+#      division   0.8762  770
+#      division   0.9023  974
+#      division   1.2339 1202
+#      outer_grid 974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   4.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   3.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -699.05 meV to -159.38 meV
+     hydro 2 p 1.8
+     hydro 3 d 7.6
+     hydro 3 s 6.4
+#  "Second tier" - improvements: -49.91 meV to -5.39 meV
+     hydro 4 f 11.6
+     hydro 3 p 6.2
+     hydro 3 d 5.6
+     hydro 5 g 17.6
+     hydro 1 s 0.75
+#  "Third tier" - improvements: -2.83 meV to -0.50 meV
+#     ionic 2 p auto
+#     hydro 4 f 10.8
+#     hydro 4 d 4.7
+#     hydro 2 s 6.8
+#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+#     hydro 3 p 5
+#     hydro 3 s 3.3
+#     hydro 5 g 15.6
+#     hydro 4 f 17.6
+#     hydro 4 d 14
+# Further basis functions - -0.08 meV and below
+#     hydro 3 s 2.1
+#     hydro 4 d 11.6
+#     hydro 3 p 16
+#     hydro 2 s 17.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/0/geometry.in

@@ -0,0 +1,30 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:10:35 2025
+
+#=======================================================
+atom 0.6824968500000000 -1.1945544299999999 -0.1083689100000000 C
+atom -0.6824968500000000 1.1945544299999999 0.1083689100000000 C
+atom 1.1126262600000001 -0.2509831300000000 0.8106738400000000 C
+atom -1.1126262600000001 0.2509831300000000 -0.8106738400000000 C
+atom -0.4317250700000000 -0.9384260600000000 -0.9157870200000000 C
+atom 0.4317250700000000 0.9384260600000000 0.9157870200000000 C
+atom 1.3555287199999999 -2.5185793099999998 -0.1730181700000000 C
+atom -1.3555287199999999 2.5185793099999998 0.1730181700000000 C
+atom 2.3729949600000002 -0.4238587900000000 1.6185570600000001 C
+atom -2.3729949600000002 0.4238587900000000 -1.6185570600000001 C
+atom 1.1018994200000001 -3.1674882800000002 -1.2650790800000000 O
+atom -1.1018994200000001 3.1674882800000002 1.2650790800000000 O
+atom 2.0500242499999999 -2.9247810900000002 0.7353272100000000 O
+atom -2.0500242499999999 2.9247810900000002 -0.7353272100000000 O
+atom 2.1674350200000001 -0.6062126900000000 2.9003798299999999 O
+atom -2.1674350200000001 0.6062126900000000 -2.9003798299999999 O
+atom 3.4659964200000002 -0.3451764500000000 1.1101999100000000 O
+atom -3.4659964200000002 0.3451764500000000 -1.1101999100000000 O
+atom -0.7620406600000000 -1.6879276400000001 -1.6334635900000001 H
+atom 0.7620406600000000 1.6879276400000001 1.6334635900000001 H
+atom 1.5768717800000001 -4.0393960800000004 -1.2499260400000001 H
+atom -1.5768717800000001 4.0393960800000004 1.2499260400000001 H
+atom 3.0186254300000002 -0.8713363700000000 3.3376832500000000 H
+atom -3.0186254300000002 0.8713363700000000 -3.3376832500000000 H

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/1/control.in

@@ -0,0 +1,183 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:11:05 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
+#
+################################################################################
+  species        O
+#     global species definitions
+    nucleus             8
+    mass                15.9994
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         36 7.0
+    radial_multiplier   2
+     angular_grids specified
+      division   0.1817   50
+      division   0.3417  110
+      division   0.4949  194
+      division   0.6251  302
+      division   0.8014  434
+#      division   0.8507  590
+#      division   0.8762  770
+#      division   0.9023  974
+#      division   1.2339 1202
+#      outer_grid 974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   4.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   3.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -699.05 meV to -159.38 meV
+     hydro 2 p 1.8
+     hydro 3 d 7.6
+     hydro 3 s 6.4
+#  "Second tier" - improvements: -49.91 meV to -5.39 meV
+     hydro 4 f 11.6
+     hydro 3 p 6.2
+     hydro 3 d 5.6
+     hydro 5 g 17.6
+     hydro 1 s 0.75
+#  "Third tier" - improvements: -2.83 meV to -0.50 meV
+#     ionic 2 p auto
+#     hydro 4 f 10.8
+#     hydro 4 d 4.7
+#     hydro 2 s 6.8
+#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+#     hydro 3 p 5
+#     hydro 3 s 3.3
+#     hydro 5 g 15.6
+#     hydro 4 f 17.6
+#     hydro 4 d 14
+# Further basis functions - -0.08 meV and below
+#     hydro 3 s 2.1
+#     hydro 4 d 11.6
+#     hydro 3 p 16
+#     hydro 2 s 17.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/1/geometry.in

@@ -0,0 +1,9 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:11:05 2025
+
+#=======================================================
+atom 7.6930130800000001 5.3832094799999997 1.3822849300000000 O
+atom 7.8023157000000012 5.8268347800000004 0.5006410900000000 H
+atom 6.7417657500000008 5.4344251699999999 1.6625418100000000 H

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/2/control.in

@@ -0,0 +1,183 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:11:09 2025
+
+#===============================================================================
+xc                                 b86bpbe
+xdm                                0.90036995  0.78080929
+spin                               none
+charge                             0
+relativistic                       atomic_zora scalar
+sc_accuracy_rho                    1e-07
+sc_accuracy_etot                   1e-07
+sc_accuracy_eev                    1e-06
+sc_accuracy_forces                 1e-06
+basis_threshold                    1e-05
+compute_forces                     .true.
+#===============================================================================
+
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
+#
+################################################################################
+  species        O
+#     global species definitions
+    nucleus             8
+    mass                15.9994
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#
+    radial_base         36 7.0
+    radial_multiplier   2
+     angular_grids specified
+      division   0.1817   50
+      division   0.3417  110
+      division   0.4949  194
+      division   0.6251  302
+      division   0.8014  434
+#      division   0.8507  590
+#      division   0.8762  770
+#      division   0.9023  974
+#      division   1.2339 1202
+#      outer_grid 974
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      2  s   2.
+    valence      2  p   4.
+#     ion occupancy
+    ion_occ      2  s   1.
+    ion_occ      2  p   3.
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
+#
+################################################################################
+#  "First tier" - improvements: -699.05 meV to -159.38 meV
+     hydro 2 p 1.8
+     hydro 3 d 7.6
+     hydro 3 s 6.4
+#  "Second tier" - improvements: -49.91 meV to -5.39 meV
+     hydro 4 f 11.6
+     hydro 3 p 6.2
+     hydro 3 d 5.6
+     hydro 5 g 17.6
+     hydro 1 s 0.75
+#  "Third tier" - improvements: -2.83 meV to -0.50 meV
+#     ionic 2 p auto
+#     hydro 4 f 10.8
+#     hydro 4 d 4.7
+#     hydro 2 s 6.8
+#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
+#     hydro 3 p 5
+#     hydro 3 s 3.3
+#     hydro 5 g 15.6
+#     hydro 4 f 17.6
+#     hydro 4 d 14
+# Further basis functions - -0.08 meV and below
+#     hydro 3 s 2.1
+#     hydro 4 d 11.6
+#     hydro 3 p 16
+#     hydro 2 s 17.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0
+################################################################################
+#
+#  FHI-aims code project
+#  Volker Blum, Fritz Haber Institute Berlin, 2009
+#
+#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
+#
+################################################################################
+  species        H
+#     global species definitions
+    nucleus             1
+    mass                1.00794
+#
+    l_hartree           6
+#
+    cut_pot             4.0  2.0  1.0
+    basis_dep_cutoff    1e-4
+#     
+    radial_base         24 7.0
+    radial_multiplier   2
+    angular_grids       specified
+      division   0.1930   50
+      division   0.3175  110
+      division   0.4293  194
+      division   0.5066  302
+      division   0.5626  434
+#      division   0.5922  590
+#      division   0.6227  974
+#      division   0.6868 1202
+#      outer_grid  770
+      outer_grid  434
+################################################################################
+#
+#  Definition of "minimal" basis
+#
+################################################################################
+#     valence basis states
+    valence      1  s   1.
+#     ion occupancy
+    ion_occ      1  s   0.5
+################################################################################
+#
+#  Suggested additional basis functions. For production calculations, 
+#  uncomment them one after another (the most important basis functions are
+#  listed first).
+#
+#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
+#
+################################################################################
+#  "First tier" - improvements: -1014.90 meV to -62.69 meV
+     hydro 2 s 2.1
+     hydro 2 p 3.5
+#  "Second tier" - improvements: -12.89 meV to -1.83 meV
+     hydro 1 s 0.85
+     hydro 2 p 3.7
+     hydro 2 s 1.2
+     hydro 3 d 7
+#  "Third tier" - improvements: -0.25 meV to -0.12 meV
+#     hydro 4 f 11.2
+#     hydro 3 p 4.8
+#     hydro 4 d 9
+#     hydro 3 s 3.2
+################################################################################
+#
+# For methods that use the localized form of the "resolution of identity" for
+# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
+# hybrid density functional calculations, the highest accuracy can be obtained by
+# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
+# function to the construction of the product basis set for the expansion.
+# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
+#
+################################################################################
+#
+# for_aux hydro 5 g 6.0

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/2/geometry.in

@@ -0,0 +1,9 @@
+#===============================================================================
+# Created using the Atomic Simulation Environment (ASE)
+
+# Sun Nov 23 22:11:09 2025
+
+#=======================================================
+atom 1.7157626499151559 2.8660318426017088 3.2687410930530261 O
+atom 1.6064600299151557 2.4224065426017081 4.1503849330530258 H
+atom 2.6670099799151554 2.8148161526017086 2.9884842130530260 H

redo_splits_intra_dft/tranch_160_to_180/outputs/PYMELL10/success.txt

@@ -0,0 +1 @@
+37.0379s

redo_splits_intra_dft/tranch_160_to_180/outputs/config.yaml

@@ -0,0 +1,8 @@
+input:
+  structure_file: /home/ubuntu/efs/ajc/csp/dft/atoms_redo_intra.extxyz
+  structure_index: 160:180
+output:
+  dir: /home/ubuntu/efs/ajc/csp/csp_raw_dft/intra_B86bPBEXDM/train/redo_splits_dft/tranch_160_to_180/outputs
+calculation:
+  num_processors: 32
+  timeout: 1200

redo_splits_intra_dft/tranch_160_to_180/script.sh

@@ -0,0 +1,22 @@
+#!/bin/bash
+
+source ~/.bashrc
+source /home/ubuntu/miniconda3/etc/profile.d/conda.sh
+conda activate fhi
+
+CWD=$(pwd)
+
+cspdft_dir="/home/ubuntu/cspdft"
+cd $cspdft_dir
+git reset --hard
+git checkout main
+git pull
+
+export PYTHONPATH=$cspdft_dir
+
+cd $CWD
+python $cspdft_dir/scripts/run_intra.py \
+    output.dir=$CWD/outputs \
+    input.structure_file=/home/ubuntu/efs/ajc/csp/dft/atoms_redo_intra.extxyz \
+    input.structure_index="160:180" \
+

redo_splits_intra_dft/tranch_160_to_180/submit.sh

@@ -0,0 +1,24 @@
+#!/bin/bash -l
+#CFG --machine_type c6i.metal
+#CFG --zone us-east-1b
+#CFG --image_name loll-csp-dft-23-nov
+#CFG --user ubuntu
+#CFG --project_id None
+#CFG --name csp-torch-prod
+#CFG --output_dir output_dir
+#CFG --provision SPOT
+#CFG --restartable True
+#CFG --key_name loll-ajc-jobserver
+#CFG --security_group_ids sg-0c72fedb6d121825c
+#CFG --efs_id fs-02ceddae1d44cf8d0
+#CFG --time_limit 120
+
+chmod +x ./script.sh
+
+timestamp=$(date +%Y%m%d_%H%M%S)
+
+
+./script.sh 2>&1 | tee $timestamp.txt
+
+# Make file that just shows script is done. 
+echo "Script is done." > done.txt

upload_to_hf.py

@@ -0,0 +1,22 @@
+"""Basic script which can be edited
+ for uploading a data dir to huggingface."""
+
+if __name__ == "__main__":
+    # NB: Need to have HF_TOKEN environment variable set.
+    from huggingface_hub import HfApi
+
+    api = HfApi()
+    hf_repo_id = "AngstromAI/csp_train_42k_charges_30Dec2025"
+    dir_to_upload = "/home/ubuntu/efs/ajc/csp/csp-prod/csp_42ktrain_processed"
+    # api.create_repo(
+    #     repo_id=hf_repo_id,
+    #     repo_type="dataset",
+    #     exist_ok=True,
+    #     private=True,
+    # )
+
+    api.upload_large_folder(
+        folder_path=dir_to_upload,
+        repo_id=hf_repo_id,
+        repo_type="dataset",
+    )