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UCL-RITS / rcps-buildscripts

Scripts to automate package builds on RC Platforms
MIT License
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Install GromacsWrapper (IN:02905994) #161

Closed owainkenwayucl closed 6 years ago

owainkenwayucl commented 6 years ago

Python module, supports Python 2 only.

owainkenwayucl commented 6 years ago

This looks like it's a pip install so I'll try this now.

owainkenwayucl commented 6 years ago 
Python 2.7.12 (default, Nov 14 2016, 14:23:15) 
[GCC 4.9.2] on linux2
Type "help", "copyright", "credits" or "license" for more information.
>>> import gromacs
NOTE: Some configuration directories are not set up yet: 
        /home/ccspapp/.gromacswrapper
        /home/ccspapp/.gromacswrapper/qscripts
        /home/ccspapp/.gromacswrapper/templates
        /home/ccspapp/.gromacswrapper/managers
NOTE: You can create the configuration file and directories with:
        >>> import gromacs
        >>> gromacs.config.setup()
>>>

Looks like it's worked.

owainkenwayucl commented 6 years ago

Installed on all three services.