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- conda: openmm, pdbfixer, xtb-python added in environment.yml #405

Merged
merged 4 commits into from
Jan 25, 2024
Merged

- conda: openmm, pdbfixer, xtb-python added in environment.yml #405

merged 4 commits into from
Jan 25, 2024

Commits on Jan 25, 2024

  1. - conda: openmm, pdbfixer, xtb-python added in environment.yml 

    - pyscf added to pip part
- added tests for openmm, qm-mm
    @RagnarB83
    RagnarB83 committed Jan 25, 2024
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  2. - enviroment.yml: added mdtraj 

    - changed platform to CPU to fix test
    @RagnarB83
    RagnarB83 committed Jan 25, 2024
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  3. fix

    @RagnarB83
    RagnarB83 committed Jan 25, 2024
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  4. -openmm tests: skipping OpenMM_Opt for now 

    - qmmm: pyscf only 1 core for now
    @RagnarB83
    RagnarB83 committed Jan 25, 2024
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