├── .gitignore ├── LICENSE ├── README.md ├── examples ├── data │ ├── MP_mp-1006815.cif │ └── MP_mp-1093779.cif └── wf.json ├── lam_optimize ├── __init__.py ├── db.py ├── entrypoint.py ├── main.py ├── relaxer.py ├── utils.py └── workflow.py ├── pyproject.toml └── requirement.txt /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/.gitignore -------------------------------------------------------------------------------- /LICENSE: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/LICENSE -------------------------------------------------------------------------------- /README.md: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/README.md -------------------------------------------------------------------------------- /examples/data/MP_mp-1006815.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/examples/data/MP_mp-1006815.cif -------------------------------------------------------------------------------- /examples/data/MP_mp-1093779.cif: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/examples/data/MP_mp-1093779.cif -------------------------------------------------------------------------------- /examples/wf.json: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/examples/wf.json -------------------------------------------------------------------------------- /lam_optimize/__init__.py: -------------------------------------------------------------------------------- 1 | from .db import CrystalStructure -------------------------------------------------------------------------------- /lam_optimize/db.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/lam_optimize/db.py -------------------------------------------------------------------------------- /lam_optimize/entrypoint.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/lam_optimize/entrypoint.py -------------------------------------------------------------------------------- /lam_optimize/main.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/lam_optimize/main.py -------------------------------------------------------------------------------- /lam_optimize/relaxer.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/lam_optimize/relaxer.py -------------------------------------------------------------------------------- /lam_optimize/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/lam_optimize/utils.py -------------------------------------------------------------------------------- /lam_optimize/workflow.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/lam_optimize/workflow.py -------------------------------------------------------------------------------- /pyproject.toml: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/pyproject.toml -------------------------------------------------------------------------------- /requirement.txt: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/deepmodeling/openlam/HEAD/requirement.txt --------------------------------------------------------------------------------