gau2grid

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fast_transpose slower than naive_transpose

2

I've been running various DFT calculations with PSI4 inside Intel's VTune and `gg_fast_transpose` popped up a top hotspot As as test I exchanged it to `gg_naive_transpose` and saw a significant...

hokru

Add pregenerated C code for release / distribution

2

[...Extending an offline discussion...] Currently, the build requires numpy to generate the C interface. Since there''s not currently any arch deduction (mu-arch, cache sizes, etc) in the CMake build and...

wavefunction91

gau2grid/libgg.so.1 is missing from the plist

2

The ```--record plist``` python feature fails to add this file to the plist. ``` ===> Checking for items in STAGEDIR missing from pkg-plist Error: Orphaned: %%PYTHON_SITELIBDIR%%/gau2grid/libgg.so.1 ===> Checking for items...

yurivict

Calculating cubes for visualization using the C interface

6

I would like to integrate this into Avogadro, and make use of it in a desktop application. In addition, this is wrapped, and used on a server to deliver to...

cryos