How to connect the pip install with the location of GROMACS installation in PowerShell on windows 11

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1

GROMACS version: 2023.2
GROMACS modification: No
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I have already installed the GROMACS in windows and it works well. But I get problem when I install the gmxapi via “pip install --no-cache-dir gmxapi” with PowerShell. The pip can not find the location where GROMACS is installed. The following way that provided in the installation instructions was not accepted in PowerShell. Could anyone kindly let me know how to connect the pip install with the location of GROMACS installation in PowerShell on windows platform.

Install the gmxapi Python package with following way provided by the GROMACS guide:

. /path/to/gromacs/bin/GMXRC
pip install --no-cache-dir gmxapi

2

gmxapi is not historically tested on Windows. The libgmxapi library support in the GROMACS installation is disabled by default, and pip install gmxapi will not find a “valid” GROMACS installation without it.

If you are able to build and test a GROMACS installation with GMXAPI=ON and BUILD_SHARED_LIBS=ON under a Windows environment, please consider submitting patches to the GROMACS CMakeLists.txt files and documentation.
See also https://manual.gromacs.org/current/gmxapi/userguide/install.html#gromacs-requirements

3

Thanks for you reply. Yes, I have build and test the GROMACS installation with GMXAPI=ON and BUILD_SHARED_LIBS=on under windows environment. Could you please give me some details about how to submit patches to the GROMACS CMakeLists.txt files and documentation. Many thanks.