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choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules
MIT License
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Clean up openmoltools/chemicals #286

Open jchodera opened 5 years ago

jchodera commented 5 years ago

Many directories in openmoltools/chemicals/ have antechamber intermediate outputs that have accidentally been checked into the repository and are regenerated every time the tests are run locally, causing problems. We should clean out any files that are not required for testing.

For example:

# Changes to be committed:
#       modified:   openmoltools/chemicals/benzene/ANTECHAMBER_AC.AC
#       modified:   openmoltools/chemicals/benzene/ANTECHAMBER_AC.AC0
#       modified:   openmoltools/chemicals/benzene/ANTECHAMBER_BOND_TYPE.AC
#       modified:   openmoltools/chemicals/benzene/ANTECHAMBER_BOND_TYPE.AC0
#       modified:   openmoltools/chemicals/etoh/ANTECHAMBER_AC.AC
#       modified:   openmoltools/chemicals/etoh/ANTECHAMBER_AC.AC0
#       modified:   openmoltools/chemicals/etoh/ANTECHAMBER_BOND_TYPE.AC
#       modified:   openmoltools/chemicals/etoh/ANTECHAMBER_BOND_TYPE.AC0
#       modified:   openmoltools/chemicals/sustiva/ANTECHAMBER_AC.AC
#       modified:   openmoltools/chemicals/sustiva/ANTECHAMBER_AC.AC0
#       modified:   openmoltools/chemicals/sustiva/ANTECHAMBER_BOND_TYPE.AC
#       modified:   openmoltools/chemicals/sustiva/ANTECHAMBER_BOND_TYPE.AC0

and so on.