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I added most of the stuff to use the code with LAMMPS in a crude manner. Same as in namd an issue here is that multiple files are required to run a simulation. Similiar issue will be the case when using AMBER. In light of this we should also discuss in this PR how we handle files which have to be provided i.e. whether we just assume that the user has to provide all files with the same name or not. |
mimischi
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mimischi
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Do we have any log files so we can test the file parsers?
mdbenchmark/mdengines/lammps.py
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This is all NAMD specific.
| LAMMPS_WARNING = ( | ||
| "LAMMPS support is experimental." | ||
| "All input files must be in the same directory and have the same base name!" | ||
| "We hope you know what you're doing..." |
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| "We hope you know what you're doing..." |
| # vim: tabstop=4 expandtab shiftwidth=4 softtabstop=4 fileencoding=utf-8 | ||
| # | ||
| # MDBenchmark | ||
| # Copyright (c) 2017 Max Linke & Michael Gecht and contributors |
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| # Copyright (c) 2017 Max Linke & Michael Gecht and contributors | |
| # Copyright (c) 2017-2018 The MDBenchmark development team and contributors |
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I added the |
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Initial support for lammps simulations.
lammps module added, parsing added and test files added.
PR Checklist
./changelog/(more information)?