Issues
- 7
Release package for Python>=3.11
#57 opened by manassharma07 - 1
Add Python 3.10 release
#49 opened by bast - 10
- 2
- 3
Add C++ interface back in
#50 opened by levineds - 2
API Functions need docstrings
#45 opened by bast - 1
- 2
We should calibrate or redefine the factor 2.0 in get_r_inner for response calculations
#26 opened by bast - 1
Project description on PyPI page looks empty
#46 opened by bast - 22
Generation of grids is slow
#39 opened by manassharma07 - 6
Support for more quadratures?
#43 opened by susilehtola - 4
Doesn't install on Windows
#41 opened by manassharma07 - 1
Sudo pip install fails on CentOS 7
#36 opened by bast - 1
Add type hints for API functions
#32 opened by bast - 1
Move hard-coded parameters to CMake layer
#22 opened by bast - 1
Consider implementing "An improved molecular partitioning scheme for numerical quadratures in density functional theory"
#31 opened by bast - 3
Discussion: API changes after code rewrite
#40 opened by bast - 4
- 3
pip installing numgrid tries to install an older version of numpy (1.16.3) by removing the existing version
#37 opened by manassharma07 - 3
pip install / basis-set-exchange version
#35 opened by lnw - 10
- 11
- 11
Static library deprecated?
#28 opened by zc62 - 0
- 2
- 0
Assign a DOI and make code citeable
#24 opened by bast - 0
Upload to PyPI
#23 opened by bast - 0
FetchContent requires CMake 3.11
#29 opened by bast - 1
Cannot really disable Fortran support
#27 opened by zc62 - 2
[Enhancement] Use Psi4 versioning machinery
#14 opened by robertodr - 0
rename _au to _bohr
#25 opened by bast - 1
[Feature/Discussion] API redesign
#16 opened by bast - 10
[Feature, API Extension] Grid getters
#11 opened by robertodr - 1
- 1
[Feature] "basis-set-less" grids
#17 opened by bast - 0
[Bug] BECKE_CUTOFF too strict for diffuse functions
#18 opened by bast - 0
[Bug] One of the last Lebedev quadratures stored in numgrid's table is not implemented in liblebedev
#20 opened by bast - 0
- 1
Verify that get_grid does not leak memory
#7 opened by bast - 2
- 0
Avoid copying Python API
#6 opened by bast - 3
Double check and document units.
#5 opened by bast - 0
- 0
Testing is too insensitive
#1 opened by bast