dgasmith gau2grid issues

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

issues

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Newest Most commented Recently updated Oldest Least commented Least recently updated

coefficients for individual spherical harmonic components

#70 JoshRackers closed 3 years ago
10
windows dll fixes

#69 loriab closed 3 years ago
1
Making gau2grid subprojectable via CMake

#68 wavefunction91 closed 3 years ago
2
fix enable_xhost options battle btwn gnu and intel

#67 loriab closed 3 years ago
2
[cmake] export build-tree targets

#66 evaleev closed 3 years ago
4
A few more typos

#65 susilehtola closed 4 years ago
1
Fix typos in the documentation

#64 susilehtola closed 4 years ago
2
Allow for inclusion as a CMake Subproject

#63 wavefunction91 closed 3 years ago
1
fast_transpose slower than naive_transpose

#62 hokru opened 4 years ago
2
Fix typos in documentation

#61 susilehtola closed 4 years ago
2
new python

#60 loriab closed 4 years ago
2
version compatibility

#59 loriab closed 4 years ago
1
bump soversion

#58 loriab closed 4 years ago
1
Crash in scf-property psi4 test when using 2.0 gau2grid with psi4 originally built against 1.3.x

#57 mbanck closed 4 years ago
3
few msvc updates

#56 loriab closed 4 years ago
2
add `-lm` as needed

#55 loriab closed 4 years ago
1
C: The ability to turn off pragmas and aligned mallocs

#54 dgasmith closed 4 years ago
1
install fix for python site-packages not subset of cmake_install_libdir

#53 loriab closed 5 years ago
1
windows and clang-cl malloc

#52 loriab closed 5 years ago
2
Add 3rd derivatives

#51 andysim closed 5 years ago
6
Removes components after core deprecation

#50 dgasmith closed 5 years ago
3
Allows transposed XYZ input

#49 dgasmith closed 5 years ago
1
Order: Allows arbitrary output order from a single binary

#48 dgasmith closed 5 years ago
1
return fail if tests fail. package license

#47 loriab closed 5 years ago
1
Compat: Attempt to fix GCC clang issues by removing aligned_malloc

#46 dgasmith closed 5 years ago
1
Build issues macOS + gcc-8.0 (Also #42)

#45 wadejong closed 5 years ago
5
Add pregenerated C code for release / distribution

#44 wavefunction91 opened 5 years ago
2
Function and header prefixes

#43 dgasmith closed 5 years ago
7
Build problems with macOS + gcc

#42 maxscheurer closed 5 years ago
3
More generic C interface

#41 wavefunction91 closed 5 years ago
13
[regression in 1.3.1] Fails for python-2.7

#40 yurivict closed 5 years ago
3
[regression in 1.3.1] Python module installer attempts to create a directory outside of the stage directory

#39 yurivict closed 5 years ago
8
build failure: pybuild installs during build_extension

#38 mbanck closed 5 years ago
13
various build fixes

#37 loriab closed 5 years ago
6
python looks for .so, not .so.1

#36 loriab closed 5 years ago
4
Removes RSH caching

#35 dgasmith closed 5 years ago
1
cmake install data pickle

#34 loriab closed 5 years ago
2
gau2grid/libgg.so.1 is missing from the plist

#33 yurivict opened 5 years ago
2
FreeBSD patch

#32 yurivict closed 5 years ago
1
Build fails: cmake failure

#31 yurivict closed 5 years ago
8
install docs corrections

#30 loriab closed 5 years ago
1
python install does not copy data directory

#29 hokru closed 5 years ago
2
cmake: add very basic soversion to library

#28 loriab closed 5 years ago
0
Moves from `_mm_malloc` to `aligned_alloc` where possible.

#27 dgasmith closed 5 years ago
4
Removes mpmath in favor of Decimal

#26 dgasmith closed 5 years ago
1
gau2grid not working on any other architectures than x86_64

#25 susilehtola closed 5 years ago
25
Add soversion to gau2grid library

#24 susilehtola closed 5 years ago
3
Add SONAME version to the library

#23 eclipseo closed 5 years ago
3
make PGI compiler work

#22 hokru closed 6 years ago
5
VML Check

#21 dgasmith closed 6 years ago
1