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

Porting to Windows #13

Closed raimis closed 6 years ago

raimis commented 6 years ago

This is part of Psi4 porting to Windows (https://github.com/psi4/psi4/issues/933):

[x] Add MSVC support to the code generators
[x] Disable RSH coefficient caching on Windows (do not work due to missing numpy.float128)
[x] Appveyor configuration to compile and tests on Windows (https://ci.appveyor.com/project/raimis/gau2grid). Appveyor has to be activated on the repository to work (https://www.appveyor.com/docs/).

I haven't yet fixed installation on Windows.

raimis commented 6 years ago

Oops! Python 2.7 is not happy.

codecov-io commented 6 years ago

Codecov Report

Merging #13 into master will increase coverage by 0.03%. The diff coverage is 100%.

dgasmith commented 6 years ago

Thanks, this is awesome! I am out of town at the moment so I cannot scan it too deep, but overall looks good. I added this repo to appveyor, should build on next push.

Badge: [![Build status](https://ci.appveyor.com/api/projects/status/d3l5nid8a2dww8dc?svg=true)](https://ci.appveyor.com/project/MolSSI/gau2grid)

raimis commented 6 years ago

OK! Replaced __restrict__ with PRAGMA_RESTRICT.

dgasmith commented 6 years ago

Cool, appveyor passed. LGTM

I might wait a little bit to mint a new release to get a bit more testing in. Any deadline on when you would like a new version?

raimis commented 6 years ago

Thanks! It will take some time to finish with other parts of Psi4, so there is no specific deadline.