LICENSE
MANIFEST.in
README.md
pyproject.toml
setup.cfg
src/apnet_pt/__init__.py
src/apnet_pt/atomic_datasets.py
src/apnet_pt/classical_induction.py
src/apnet_pt/constants.py
src/apnet_pt/layers.py
src/apnet_pt/model_io.py
src/apnet_pt/multipole.py
src/apnet_pt/pairwise_datasets.py
src/apnet_pt/pretrained_models.py
src/apnet_pt/pytorch_atom_model.py
src/apnet_pt/torch_util.py
src/apnet_pt/util.py
src/apnet_pt/AtomModels/__init__.py
src/apnet_pt/AtomModels/ap2_atom_model.py
src/apnet_pt/AtomModels/ap2_hirshfeld_atom_model.py
src/apnet_pt/AtomModels/ap3_atom_model.py
src/apnet_pt/AtomModels/ap3_atom_model_frozen.py
src/apnet_pt/AtomModels/ap3_atomtype_mpnn.py
src/apnet_pt/AtomPairwiseModels/__init__.py
src/apnet_pt/AtomPairwiseModels/apnet2.py
src/apnet_pt/AtomPairwiseModels/apnet2_fused.py
src/apnet_pt/AtomPairwiseModels/apnet3.py
src/apnet_pt/AtomPairwiseModels/apnet3_d3_fused.py
src/apnet_pt/AtomPairwiseModels/apnet3_fused.py
src/apnet_pt/AtomPairwiseModels/apnet3_fused_variants.py
src/apnet_pt/AtomPairwiseModels/dapnet2.py
src/apnet_pt/AtomPairwiseModels/mtp_mtp.py
src/apnet_pt/data/vdw-params.csv
src/apnet_pt/models/am_ensemble/am_0.pt
src/apnet_pt/models/am_ensemble/am_1.pt
src/apnet_pt/models/am_ensemble/am_2.pt
src/apnet_pt/models/am_ensemble/am_3.pt
src/apnet_pt/models/am_ensemble/am_4.pt
src/apnet_pt/models/ap2-fused_ensemble/ap2_1.pt
src/apnet_pt/models/ap2-fused_ensemble/ap2_2.pt
src/apnet_pt/models/ap2-fused_ensemble/ap2_3.pt
src/apnet_pt/models/ap2-fused_ensemble/ap2_4.pt
src/apnet_pt/models/dapnet2/B2PLYP-D3aug-cc-pVTZunCP_to_CCSD_LP_T_RP_CBSCP_0.pt
src/apnet_pt/models/dapnet2/B3LYP-D3aug-cc-pVTZunCP_to_CCSD_LP_T_RP_CBSCP_0.pt
src/apnet_pt/models/dapnet2/HFaug-cc-pVDZCP_to_CCSD_LP_T_RP_CBSCP_0.pt
src/apnet_pt/models/dapnet2/MP2aug-cc-pVTZCP_to_CCSD_LP_T_RP_CBSCP_0.pt
src/apnet_pt/models/dapnet2/SAPT0aug-cc-pVDZSA_to_CCSD_LP_T_RP_CBSCP_0.pt
src/apnet_pt/models/dapnet2/wB97X-Vaug-cc-pVTZCP_to_CCSD_LP_T_RP_CBSCP_0.pt
src/apnet_pt/pt_datasets/__init__.py
src/apnet_pt/pt_datasets/ap2_fused_ds.py
src/apnet_pt/pt_datasets/ap3_fused_ds.py
src/apnet_pt/pt_datasets/ap3_fused_fsapt_ds.py
src/apnet_pt/pt_datasets/dapnet_ds.py
src/dftd3/__init__.py
src/dftd3/d3.py
src/dftd3/defaults.py
src/dftd3/rational.py
src/dftd3/weights.py
src/qcml_mcp/__init__.py
src/qcml_mcp/server.py
src/qcml_mcp/timings/__init__.py
src/qcml_mcp/timings/all_polynomial_fits.py
src/qcml_mcp/timings/estimate_timings.py
src/qcmlforge/__init__.py
src/qcmlforge/process_fsapt.py
src/qcmlforge/qca.py
src/qcmlforge.egg-info/PKG-INFO
src/qcmlforge.egg-info/SOURCES.txt
src/qcmlforge.egg-info/dependency_links.txt
src/qcmlforge.egg-info/requires.txt
src/qcmlforge.egg-info/top_level.txt
src/qcmlforge.egg-info/zip-safe
tests/test_aid.py
tests/test_am.py
tests/test_ap2.py
tests/test_ap2_fused.py
tests/test_ap2_tf_converted.py
tests/test_ap3.py
tests/test_ap3_d3_fused.py
tests/test_ap3_fused.py
tests/test_atomtype_props.py
tests/test_classical_components.py
tests/test_dapnet.py
tests/test_drude.py
tests/test_ensemble.py
tests/test_model_io.py
tests/test_pol_mp.py
tests/test_polarization.py
tests/test_precomputed_induced_dipole.py
tests/test_pt_dataset.py
tests/test_pt_fsapt.py
tests/test_qca.py
tests/test_speed.py