From 66c84ae2f17d9fcc7a593b6ec3564160897b007f Mon Sep 17 00:00:00 2001
From: Jack Baker <jsbaker1001@gmail.com>
Date: Thu, 7 Sep 2023 10:29:38 -0400
Subject: [PATCH] Removed config file and config directory. It isn't used

---
 grad_dft/config/config.json | 78 -------------------------------------
 1 file changed, 78 deletions(-)
 delete mode 100644 grad_dft/config/config.json

diff --git a/grad_dft/config/config.json b/grad_dft/config/config.json
deleted file mode 100644
index ae6c8e7..0000000
--- a/grad_dft/config/config.json
+++ /dev/null
@@ -1,78 +0,0 @@
-{
-    "seed": 0,
-    "verbose": 2,
-
-    "transfer_learning": false,
-    "num_frozen_layers": 0,
-    "num_layers_with_dm21_parameters": -1,
-    "functional_type": "MGGA",
-
-    "load_checkpoint": true,
-    "checkpoint_step": 401,
-    "num_epochs": 1,
-    "learning_rate_schedule": "constant",
-    "learning_rate": 1e-6,
-
-    "chunk_size": 32,
-    "randomize": false,
-    "omegas": [],
-    "layer_widths": [512,512,512,512,512,512,512,512,512,512],
-
-    "data_dir": "/data",
-    "results_dir": "/results",
-    "checkpoints_dir": "/ckpts",
-    "training_dir": "/training",
-    "evaluation_dir": "/evaluation",
-    "test_dir": "/training",
-    "prediction_file": "/water.hdf5",
-    "evaluation_files": {
-        "dimers/": ["dimers_transition_metals.hdf5", "dimers_non_transition_metals.hdf5"]
-    },
-    "training_files": {
-        "dimers/": ["dimers_tiny.hdf5"]
-    },
-    "test_files": {
-        "dimers/": ["dimers_transition_metals.hdf5", "dimers_non_transition_metals.hdf5"]
-    },
-    "log_dir": "/logs",
-    "files_per_epoch": null,
-    "reactions_per_file": 3,
-    "molecules_per_file": 200,
-    "max_molecules": 200,
-    "xc_functional": "wB97M_V",
-    "nlc_functional_orbitals": null,
-    "max_DFT_cycles_data_generation": null,
-
-    "optimizer": "adam",
-    "momentum": 0.9,
-    "learning_rate_init": 1e-5,
-    "learning_rate_decay_rate": 0.99,
-    "learning_rate_div_factor": 100,
-    "learning_rate_final_div_factor": 100,
-    "lr_boundaries_and_scales": {"100": 1e-1, "200": 1e-1, "300": 1e-1},
-    "lr_warmup_steps": 20,
-    "reg_lambdas_": {"dm21_regularization": 0, "fock": 0},
-    "regularization": "dm21_regularization",
-
-    "molecule_list": ["water"],
-    "basis": "def2-tzvp",
-    "grid_level": 2,
-    "max_electrons": 30,
-    "max_atoms": 5,
-
-    "eval_mode": "scf",
-    "diis_method": "CDIIS",
-    "level_shift": 0.05,
-    "damping": 0,
-    "smearing": null,
-    "smearing_sigma": 1e-3,
-    "diis_start_cycle": 0,
-    "max_scf_cycles": 25,
-    "energy_convergence": 1,
-    "dm_gradient_convergence": 1e-4,
-    "only_converged": false,
-    "whitening": "PCA",
-
-    "eval_metrics": ["MeanAbsoluteError", "MeanSignedError", "MeanSquaredError"]
-
-}
\ No newline at end of file