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libAtoms / matscipy

Materials science with Python at the atomic-scale
http://libatoms.github.io/matscipy/
GNU Lesser General Public License v2.1
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108 joss submission, pressure coupling module #113

Closed threich closed 2 years ago

threich commented 2 years ago

I made a first suggestion for the description of the pressure coupling module. If necessary, I could shorten the description even further. Thanks, Petr, for the initiative to write this paper. Together with Andreas, I'll try to come up with a suggestion for the OPLS-Lammps interface asap.

pgrigorev commented 2 years ago

This is fantastic, thanks a lot. I am going to merge it as it is. If you have any projects or papers that used the module you can also cite them (this is encouraged by the JOSS). I think it would be nice to have a visualization of a representative atomistic system to add the summary figure in the paper. In the article you cited I saw one that can be used, but maybe you can think about something else if you want. However this will be done once we have all the text in place. Same for shortening the text if it is necessary. Thanks a lot again.