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dftlibs
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numgrid
Numerical integration grid for molecules.
Mozilla Public License 2.0
47
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14
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Work towards v2.1.1
#58
bast
closed
1 month ago
0
Release package for Python>=3.11
#57
manassharma07
closed
1 month ago
7
How to specify number of cores for parallel grid generation?
#56
manassharma07
closed
1 month ago
2
Bump bumpalo from 3.4.0 to 3.12.0
#55
dependabot[bot]
closed
1 month ago
1
Bump smallvec from 1.6.0 to 1.8.0
#54
dependabot[bot]
closed
1 month ago
1
Bump hyper from 0.13.9 to 0.13.10
#53
dependabot[bot]
closed
1 month ago
1
Bump crossbeam-utils from 0.8.1 to 0.8.8
#52
dependabot[bot]
closed
1 month ago
1
Bump crossbeam-deque from 0.8.0 to 0.8.1
#51
dependabot[bot]
closed
1 month ago
1
Add C++ interface back in
#50
levineds
opened
2 years ago
3
Add Python 3.10 release
#49
bast
closed
1 month ago
1
AssertionError when importing on M1 Mac (installed from pip)
#48
gayverjr
opened
2 years ago
10
How to generate grid to calculate magnetizability using GIMIC
#47
patrashantigopal
closed
2 years ago
1
Project description on PyPI page looks empty
#46
bast
closed
3 years ago
1
API Functions need docstrings
#45
bast
opened
3 years ago
2
test and build also for python 3.9
#44
bast
closed
3 years ago
0
Support for more quadratures?
#43
susilehtola
opened
3 years ago
6
Bump cryptography from 2.6.1 to 3.2
#42
dependabot[bot]
closed
3 years ago
0
Doesn't install on Windows
#41
manassharma07
closed
3 years ago
4
Discussion: API changes after code rewrite
#40
bast
opened
3 years ago
3
Generation of grids is slow
#39
manassharma07
closed
3 years ago
22
A silly question on recommendations about generating a grid
#38
manassharma07
closed
4 years ago
4
pip installing numgrid tries to install an older version of numpy (1.16.3) by removing the existing version
#37
manassharma07
closed
4 years ago
3
Sudo pip install fails on CentOS 7
#36
bast
closed
3 years ago
1
pip install / basis-set-exchange version
#35
lnw
closed
5 years ago
3
removes annoying warning
#34
scemama
closed
5 years ago
1
Target "numgrid-objects" of type OBJECT_LIBRARY may not be linked into
#33
bast
closed
5 years ago
10
Add type hints for API functions
#32
bast
closed
3 years ago
1
Consider implementing "An improved molecular partitioning scheme for numerical quadratures in density functional theory"
#31
bast
closed
3 years ago
1
Document how to properly include numgrid in a CMake project
#30
bast
closed
5 years ago
0
FetchContent requires CMake 3.11
#29
bast
closed
5 years ago
0
Static library deprecated?
#28
zc62
closed
5 years ago
11
Cannot really disable Fortran support
#27
zc62
closed
5 years ago
1
We should calibrate or redefine the factor 2.0 in get_r_inner for response calculations
#26
bast
opened
6 years ago
2
rename _au to _bohr
#25
bast
closed
6 years ago
0
Assign a DOI and make code citeable
#24
bast
closed
5 years ago
0
Upload to PyPI
#23
bast
closed
5 years ago
0
Move hard-coded parameters to CMake layer
#22
bast
closed
3 years ago
1
API redesign
#21
bast
closed
6 years ago
3
[Bug] One of the last Lebedev quadratures stored in numgrid's table is not implemented in liblebedev
#20
bast
closed
6 years ago
0
[Documentation] The water molecule in the documentation is in Angstrom
#19
bast
closed
6 years ago
0
[Bug] BECKE_CUTOFF too strict for diffuse functions
#18
bast
closed
6 years ago
0
[Feature] "basis-set-less" grids
#17
bast
closed
6 years ago
1
[Feature/Discussion] API redesign
#16
bast
closed
6 years ago
1
[Feature] Accessing the angular Lebedev-Laikov grid
#15
robertodr
closed
6 years ago
1
[Enhancement] Use Psi4 versioning machinery
#14
robertodr
closed
5 years ago
2
Add templates for GitHub issues and pull request
#13
robertodr
closed
7 years ago
1
Export numgrid as a CMake module
#12
robertodr
closed
7 years ago
4
[Feature, API Extension] Grid getters
#11
robertodr
closed
6 years ago
10
[Documentation] show how to create a grid without an explicit basis set
#10
bast
closed
7 years ago
2
[Feature] make it possible/easy to save a grid in numpy format
#9
bast
closed
5 years ago
2
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