Initial commit

examples/iterate/splitted/args.yaml

+# all value here are defaults parameters
+# except for `scf_machine` which shows grouping and ingroup parallelization
+n_iter: 5
+systems_train: null # use share_folder/systems_train.raw (check exist)
+systems_test: null # use share_folder/systems_test.raw
+workdir: "."
+share_folder: "share" # folder that contains all other settings
+# scf parameters
+scf_input: true # use share_folder/scf_input.yaml (check exist)
+scf_machine: 
+  sub_size: 5 # 5 systems will be in one task, default is 1
+  group_size: 2 # 2 tasks will be gathered into one group and submitted together
+  ingroup_parallel: 2 # 2 tasks in one group submission can run toghther
+# train parameters
+train_input: true # use share_folder/train_input.yaml (check exist)
+train_machine: 
+  resources: # add 1 gpu
+    numb_gpu: 1
+# init parameters
+init_model: false # do not use existing model in share_folder/init/model.pth
+init_scf: true # use share_folder/init_scf.yaml (check exist)
+init_train: true # use share_folder/init_train.yaml (check exist)
+# other settings
+cleanup: false
+strict: true

examples/iterate/splitted/share/init_scf.yaml

+basis: ccpvdz
+model_file: null
+dump_fields: [e_base, e_tot, dm_eig, conv, l_e_delta]
+verbose: 1
+mol_args:
+  incore_anyway: True
+scf_args:
+  conv_tol: 1e-8
+  conv_check: false
+#penalty_terms:
+#  - type: coulomb
+#    required_labels: dm
+#    strength: 1
+#    random: true    

examples/iterate/splitted/share/scf_input.yaml

+basis: ccpvdz
+model_file: model.pth
+dump_fields: [e_base, e_tot, dm_eig, conv, f_base, f_tot, grad_vx, l_f_delta, l_e_delta]
+verbose: 1
+mol_args:
+  incore_anyway: True
+scf_args:
+  conv_tol: 1e-6
+  conv_tol_grad: 1e-2
+  level_shift: 0.1
+  diis_space: 20
+  conv_check: false
+#penalty_terms:
+#  - type: coulomb
+#    required_labels: dm
+#    strength: 1
+#    random: true    

examples/iterate/splitted/share/systems_test.raw

+/scratch/gpfs/yixiaoc/yixiaoc/deep.qc/test/system/batch/set.063

examples/legacy/iter_nn_local/share/init/test_paths.raw

+/scratch/gpfs/yixiaoc/yixiaoc/deep.qc/data/sGDML/malonaldehyde/proj_hf_dz/test

examples/legacy/iter_nn_local/share/init/train_paths.raw

+/scratch/gpfs/yixiaoc/yixiaoc/deep.qc/data/sGDML/malonaldehyde/proj_hf_dz/train