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The gromacs wrapper should abstract making process calls to GROMACS. Several existing tools have been considered but rejected mainly due to their experimental status, difficulty of installation and including several tools which aren't required.
The only way to call gromacs presently is via text-based subprocess calls.
It is also important to be able to control the working directory in which processes are run. The API should behave as follows when complete:
The gromacs wrapper should abstract making process calls to GROMACS. Several existing tools have been considered but rejected mainly due to their experimental status, difficulty of installation and including several tools which aren't required.
The only way to call gromacs presently is via text-based subprocess calls.
It is also important to be able to control the working directory in which processes are run. The API should behave as follows when complete:
Tasks:
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