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support find_program(gmx) #207

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eirrgang opened this issue Dec 7, 2018 · 0 comments
Open

support find_program(gmx) #207

eirrgang opened this issue Dec 7, 2018 · 0 comments
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gromacs pertains specifically to GROMACS library support. See kassonlab/gromacs-gmxapi

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@eirrgang
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eirrgang commented Dec 7, 2018

We may be wrapping the gmx runner command line tool for some near term development, but a programatic way to find the executable could be of general utility in the GROMACS CMake configuration.

In our case, it could make sense to have a gmx.config module that is configured when the gmxapi Python package is built that serves a similar purpose to the GMXRC shell script. It should ensure that the Python package can match the libgmxapi against which it is built to the installed GROMACS tools accompanying that library installation.

Relates to #190
@eirrgang eirrgang added the gromacs pertains specifically to GROMACS library support. See kassonlab/gromacs-gmxapi label Dec 7, 2018
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