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Published 20 hours ago • verified publisher icon easybuilders

Add TURBOMOLE easyblock

Open sven-hansen opened this issue 2 years ago • 0 comments
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This PR adds an easyblock for the quantum chemistry software TURBOMOLE. The reasons why I created this easyblock are support for TmoleX, a GUI that is often used alongside TURBOMOLE and support for its integrated tests. We have successfully installed TURBOMOLE and TmoleX on our site using an earlier version of this easyblock and the installations behave as expected.

I will add another PR to the easyconfigs repository that contains ECs for several recent versions and parallelisation flavors.

sven-hansen avatar May 18 '23 16:05 sven-hansen