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Do you want to train a force field?
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| name: build-a-force-field | |
| channels: | |
| - conda-forge | |
| - psi4/label/dev | |
| - defaults | |
| dependencies: | |
| - python | |
| - pip | |
| # Common dependencies / utilities | |
| - openff-toolkit | |
| - openff-qcsubmit | |
| - rdkit | |
| - tqdm | |
| - jupyter | |
| # Local QC data generation | |
| - qcfractal >=0.15.6 | |
| - torsiondrive | |
| - geometric | |
| - psi4 | |
| - basis_set_exchange | |
| # Remote QC data retrieval | |
| - qcportal | |
| # Force field optimizer | |
| - forcebalance | |
| - chemper | |
| - pip: | |
| - git+git://github.com/openforcefield/bespoke-fit.git@master |
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