src/03.1_upload_data.py

# install huggingface_hub from the command line:
#
#    pip install huggingface_hub
#    pip install datasets
#
# Log into huggingface hub (this only needs to be done once per project, and then it is cached)
#  
#    huggingface-cli login
# 
# This will ask you for an access token


import datasets


# Dataset1
# Dataset2
# Dataset3
#  Single Mutants
#    

# dataset1
# dataset2
# dataset3
# dataset3_single
# dataset3_single_CV




##### dataset3_single #######
dataset = datasets.load_dataset(
    "parquet",
    name = "dataset3_single",
    data_dir = "./intermediate",
    data_files = {
        "train" : "dataset3_ThermoMPNN_train.parquet",
        "val" : "dataset3_ThermoMPNN_val.parquet",
        "test" : "dataset3_ThermoMPNN_test.parquet"},
    cache_dir = "/scratch/maom_root/maom0/maom",
    keep_in_memory = True)

dataset.push_to_hub(
    repo_id = "maom/MegaScale",
    config_name = "dataset3_single",
    data_dir = "dataset3_single/data")


##### dataset3_single #######
dataset = datasets.load_dataset(
    "parquet",
    name = "dataset3_single_CV",
    data_dir = "./intermediate",
    data_files = {
        "train_0" : "dataset3_ThermoMPNN_train_0.parquet",
        "train_1" : "dataset3_ThermoMPNN_train_1.parquet",        
        "train_2" : "dataset3_ThermoMPNN_train_2.parquet",
        "train_3" : "dataset3_ThermoMPNN_train_3.parquet",
        "train_4" : "dataset3_ThermoMPNN_train_4.parquet",        
        "val_0" : "dataset3_ThermoMPNN_val_0.parquet",
        "val_1" : "dataset3_ThermoMPNN_val_1.parquet",        
        "val_2" : "dataset3_ThermoMPNN_val_2.parquet",
        "val_3" : "dataset3_ThermoMPNN_val_3.parquet",
        "val_4" : "dataset3_ThermoMPNN_val_4.parquet",        
        "test_0" : "dataset3_ThermoMPNN_test_0.parquet",
        "test_1" : "dataset3_ThermoMPNN_test_1.parquet",        
        "test_2" : "dataset3_ThermoMPNN_test_2.parquet",
        "test_3" : "dataset3_ThermoMPNN_test_3.parquet",
        "test_4" : "dataset3_ThermoMPNN_test_4.parquet"},
    cache_dir = "/scratch/maom_root/maom0/maom",
    keep_in_memory = True)

dataset.push_to_hub(
    repo_id = "MaomLab/MegaScale",
    config_name = "dataset3_single_CV",
    data_dir = "datase3_single/data")