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What would you like to do?
Do you want to train a force field?
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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