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Add fragmenter and qcsubmit #14

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4d488f3
Add fragmenter and qcsubmit
Yoshanuikabundi Jul 5, 2023
dffe53d
Merge branch 'main' into fragmenter_qcsubmit
Yoshanuikabundi Jul 7, 2023
e9b88d9
Merge branch 'main' into fragmenter_qcsubmit
Yoshanuikabundi Jul 7, 2023
81c1258
Merge branch 'main' into fragmenter_qcsubmit
Yoshanuikabundi Apr 4, 2024
c54564f
Merge branch 'main' into fragmenter_qcsubmit
Yoshanuikabundi Jul 22, 2024
db06a57
Add plotly to environment
Yoshanuikabundi Jul 23, 2024
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5 changes: 3 additions & 2 deletions devtools/conda-envs/examples_env.yml
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Expand Up @@ -16,12 +16,13 @@ dependencies:
- openff-toolkit-examples>=0.16.0
- openff-interchange ~=0.3.28
- openff-nagl
# - openff-fragmenter
# - openff-qcsubmit
- openff-fragmenter
- openff-qcsubmit
- openmmforcefields =0.14
- gromacs >=2021=nompi*
- lammps
- rich
- jax
- parmed <4
- nglview ~=3.0.6
- plotly
4 changes: 2 additions & 2 deletions source/_ext/cookbook/globals_.py
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Expand Up @@ -34,8 +34,8 @@
"openforcefield/openff-toolkit",
"openforcefield/openff-interchange",
"openforcefield/openff-nagl",
# "openforcefield/openff-fragmenter", # Slow with AmberTools
# "openforcefield/openff-qcsubmit", # Broken with RDKit (and slow)
"openforcefield/openff-fragmenter",
"openforcefield/openff-qcsubmit",
]
"""
GitHub repos to download example notebooks from.
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