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dgasmith / gau2grid

Fast computation of a gaussian and its derivative on a grid.
https://gau2grid.readthedocs.io/en/latest/
BSD 3-Clause "New" or "Revised" License
29 stars 15 forks source link

make PGI compiler work #22

Closed hokru closed 6 years ago

hokru commented 6 years ago

How can I best test if all is ok and if the pragma works?

edit:

loriab commented 6 years ago

Are you looking for basic tests? You can test the python interface https://github.com/psi4/psi4meta/blob/master/conda-recipes/gau2grid-multiout/meta.yaml#L93

dgasmith commented 6 years ago

python setup.py build -DCMAKE_C_COMPILER=pgi should get you a Python testable build.

dgasmith commented 6 years ago

@hokru Any luck testing this out?

hokru commented 6 years ago

The gau2grid.test() passes as edited into the OP.

dgasmith commented 6 years ago

@hokru Thanks! Make sure to ping me when you edit the OP as edits do not send notifications.