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openforcefield / openff-toolkit

Star 169
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Support pathlib.Path in place of path strings

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mattwthompson
mattwthompson commented Oct 7, 2020

Is your feature request related to a problem? Please describe.
Some, likely many, I/O operations work on path strings but not pathlib.Path objects.

>>> from openforcefield.topology import Molecule
>>> from pathlib import Path
>>> Molecule.from_file('mol.sdf', file_format='sdf')
Molecule with name '' and SMILES '[H]C([H])([H])C([H])([H])O[H]'
>>> Molecule.from_file(Path('
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good first issue priority:low code cleanup effort:medium
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HECBioSim / Longbow

Star 15

Longbow is a tool for automating simulations on a remote HPC machine. Longbow is designed to mimic the normal way an application is run locally but allows simulations to be sent to powerful machines.

automation bioinformatics job-scheduler molecular-dynamics slurm sge torque scientific-computing high-performance-computing supercomputer lammps charmm pbs-pro job-queue lsf-jobs namd gromacs job-submission biosimulation amber
  • Updated Jan 13, 2020
  • Python

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