| |
| """ |
| Run QE calculations for all displaced configs and band structure folders. |
| |
| Runs: |
| - SCF + pw2bgw for each data/disp-XX/ |
| - SCF + pw2bgw + bands + bands.x for data/bands/uc/ and data/bands/sc/ |
| |
| If params.json has cluster.run_sh set, wraps each job for cluster submission. |
| Otherwise runs locally with mpirun. |
| |
| Usage: python run.py [params.json] |
| """ |
| import glob |
| import json |
| import os |
| import subprocess |
| import sys |
|
|
| SCRIPT_DIR = os.path.dirname(os.path.abspath(__file__)) |
|
|
|
|
| def load_params(path=None): |
| if path is None: |
| path = os.path.join(SCRIPT_DIR, 'params.json') |
| with open(path) as f: |
| return json.load(f) |
|
|
|
|
| def run_qe(cmd_args, cwd, qe_setup, np, log_file, env=None): |
| """Run a QE command with mpirun, sourcing qe_setup first.""" |
| mpi = ['mpirun', '-np', str(np)] |
| bash_cmd = f"source {qe_setup} 2>/dev/null; " + \ |
| ' '.join(mpi + cmd_args + [f'> {log_file} 2>&1']) |
| subprocess.run(['bash', '-c', bash_cmd], cwd=cwd, check=True) |
|
|
|
|
| def run_scf(scf_dir, qe_setup, np): |
| xml = os.path.join(scf_dir, 'diamond.xml') |
| if os.path.exists(xml): |
| print(f" SCF already done: {scf_dir}") |
| return |
| print(f" Running SCF in {scf_dir}") |
| run_qe(['pw.x', '<', 'pw.in'], scf_dir, qe_setup, np, 'pw.out') |
|
|
|
|
| def run_pw2bgw(scf_dir, qe_setup, np): |
| vsc = os.path.join(scf_dir, 'VSC') |
| if os.path.exists(vsc): |
| print(f" pw2bgw already done: {scf_dir}") |
| return |
| print(f" Running pw2bgw in {scf_dir}") |
| run_qe(['pw2bgw.x', '<', 'pw2bgw.in'], scf_dir, qe_setup, np, 'pw2bgw.out') |
|
|
|
|
| def run_bands(scf_dir, qe_setup, np): |
| gnu = os.path.join(scf_dir, 'bands.dat.gnu') |
| if os.path.exists(gnu): |
| print(f" Bands already done: {scf_dir}") |
| return |
| print(f" Running bands in {scf_dir}") |
| run_qe(['pw.x', '<', 'bands.in'], scf_dir, qe_setup, np, 'bands.out') |
| |
| bash_cmd = f"source {qe_setup} 2>/dev/null; bands.x < bands_pp.in > bands_pp.out 2>&1" |
| subprocess.run(['bash', '-c', bash_cmd], cwd=scf_dir, check=True) |
|
|
|
|
| def submit_cluster(script_path, cwd): |
| """Submit to cluster using the provided run_sh script.""" |
| subprocess.run(['bash', script_path], cwd=cwd, check=True) |
|
|
|
|
| def main(): |
| params_path = sys.argv[1] if len(sys.argv) > 1 else \ |
| os.path.join(SCRIPT_DIR, 'params.json') |
| params = load_params(params_path) |
|
|
| data_dir = os.path.join(SCRIPT_DIR, 'data') |
| qe_setup = params['paths']['qe_setup'] |
| np_qe = params['execution']['mpi_np'] |
| run_sh = params['execution'].get('run_sh') |
|
|
| if not os.path.isdir(data_dir): |
| print("data/ not found – run prepare.py first") |
| sys.exit(1) |
|
|
| |
| |
| |
| disp_dirs = sorted(glob.glob(os.path.join(data_dir, 'disp-*'))) |
| print(f"Processing {len(disp_dirs)} displaced configurations...") |
|
|
| for disp_dir in disp_dirs: |
| label = os.path.basename(disp_dir) |
| scf_dir = os.path.join(disp_dir, 'scf') |
| recon_done = os.path.join(disp_dir, 'reconstruction', |
| 'aohamiltonian', 'hamiltonians.h5') |
| if os.path.exists(recon_done): |
| print(f" [{label}] Already fully done, skipping") |
| continue |
|
|
| print(f" [{label}]") |
| if run_sh: |
| submit_cluster(run_sh, disp_dir) |
| else: |
| run_scf(scf_dir, qe_setup, np_qe) |
| run_pw2bgw(scf_dir, qe_setup, np_qe) |
|
|
| |
| |
| |
| for cell_label in ('uc', 'sc'): |
| bands_dir = os.path.join(data_dir, 'bands', cell_label) |
| if not os.path.isdir(bands_dir): |
| continue |
| scf_dir = os.path.join(bands_dir, 'scf') |
| print(f"\nProcessing bands/{cell_label}...") |
|
|
| if run_sh: |
| submit_cluster(run_sh, bands_dir) |
| else: |
| run_scf(scf_dir, qe_setup, np_qe) |
| run_pw2bgw(scf_dir, qe_setup, np_qe) |
| if os.path.exists(os.path.join(scf_dir, 'bands.in')): |
| run_bands(scf_dir, qe_setup, np_qe) |
|
|
| print("\nrun.py done. Run reconstruct.py next.") |
|
|
|
|
| if __name__ == '__main__': |
| main() |
|
|
