├── .gitignore ├── LICENSE ├── README.md ├── aimnet2calc ├── __init__.py ├── aimnet2ase.py ├── aimnet2pysis.py ├── calculator.py ├── ensemble.py ├── models.py └── nblist.py ├── setup.py └── test ├── 1008775.cif ├── mol_single.xyz ├── mol_single_opt.yml ├── mols_size_36.xyz ├── mols_size_var.xyz └── test_calculator.py /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/README.md -------------------------------------------------------------------------------- /aimnet2calc/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/__init__.py -------------------------------------------------------------------------------- /aimnet2calc/aimnet2ase.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/aimnet2ase.py -------------------------------------------------------------------------------- /aimnet2calc/aimnet2pysis.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/aimnet2pysis.py -------------------------------------------------------------------------------- /aimnet2calc/calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/calculator.py -------------------------------------------------------------------------------- /aimnet2calc/ensemble.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/ensemble.py -------------------------------------------------------------------------------- /aimnet2calc/models.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/models.py -------------------------------------------------------------------------------- /aimnet2calc/nblist.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/aimnet2calc/nblist.py -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/setup.py -------------------------------------------------------------------------------- /test/1008775.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/test/1008775.cif -------------------------------------------------------------------------------- /test/mol_single.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/test/mol_single.xyz -------------------------------------------------------------------------------- /test/mol_single_opt.yml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/test/mol_single_opt.yml -------------------------------------------------------------------------------- /test/mols_size_36.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/test/mols_size_36.xyz -------------------------------------------------------------------------------- /test/mols_size_var.xyz: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/test/mols_size_var.xyz -------------------------------------------------------------------------------- /test/test_calculator.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/isayevlab/AIMNet2/HEAD/test/test_calculator.py --------------------------------------------------------------------------------