issues
search
mcodev31
/
libmsym
molecular point group symmetry lib
MIT License
73
stars
33
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
example.c failed to generate SALCs for d4d molecule
#38
L1yuu
opened
2 months ago
2
enhanced the python binding by adding some missing class and better string representation
#37
kylincaster
opened
9 months ago
2
enhanced the python binding by adding some missing class and better string representation
#36
kylincaster
closed
9 months ago
0
`setup.py install` is deprecated
#35
e-kwsm
opened
9 months ago
0
build: use `find_package` for Python
#34
e-kwsm
opened
9 months ago
0
fix: fix double free
#33
e-kwsm
opened
9 months ago
0
fix: fix `-Wvla-parameter`
#32
e-kwsm
opened
9 months ago
2
fix: add function prototypes
#31
e-kwsm
opened
9 months ago
0
A small change just to avoid a SyntaxWarning during the make progess
#30
rfkspada
opened
1 year ago
0
Direct products in python
#29
phockett
closed
1 year ago
7
fix spelling
#28
shivupa
closed
1 year ago
0
Use C project and bump version
#27
minhqdao
closed
1 year ago
0
Please provide `AArch64` binaries for `PyPI`
#26
minhqdao
opened
1 year ago
1
Why the program gives the error when I use this molecular?
#25
sherlcrow
closed
1 year ago
1
Why is p orbital in the order py, pz, px?
#24
FreemanTheMaverick
closed
1 year ago
2
Is there any way to use the function in src/rsh.h ?
#23
FreemanTheMaverick
closed
2 years ago
4
Is there any document or manual to instruct me how to use the library?
#22
FreemanTheMaverick
closed
2 years ago
2
Generating symmetrized harmonics for a given point group
#21
phockett
closed
2 years ago
4
Symmetrie Determination
#20
pythonnewbie3
closed
2 years ago
1
Add functionalities to Python library
#19
antimu0n
opened
3 years ago
1
Please update CMake version requirement
#18
Jellby
closed
1 year ago
0
Error: "Point group has no primary axis for reorientation"
#17
ChangChunHe
closed
2 years ago
8
Update libmsym.py
#16
rfkspada
closed
1 year ago
0
Update libmsym.py
#15
rfkspada
closed
4 years ago
0
How to use DCMAKE_INSTALL_LIBDIR flag in cmake?
#14
kevinsmia1939
opened
4 years ago
6
Align molecule to the xz plane.
#13
rfkspada
closed
6 years ago
2
Tracking atom index (ID) for equivalence sets
#12
ghutchis
opened
6 years ago
9
How to add basis functions with the python interface
#11
rfkspada
closed
6 years ago
1
Is there a way to output fchk of salc?
#10
vladislavivanistsev
closed
2 years ago
3
PEP8 code refactoring
#9
mcocdawc
closed
1 year ago
0
conda packaging
#8
mcocdawc
opened
7 years ago
2
__repr__ not working for SymmetryOperation
#7
mcocdawc
opened
7 years ago
6
Symmetry-Adapted Linear Displacemets
#6
ghost
closed
2 years ago
3
Symmetrization of a molecule to the desired symmetry with THRESHOLD.
#5
ghost
closed
7 years ago
4
Trouble finding D5 / D5d / D5h
#4
ghutchis
closed
8 years ago
2
Add subgroup tables
#3
ghutchis
closed
9 years ago
2
Handle degenerate point groups and complex characters
#2
mcodev31
closed
8 years ago
2
Add more character tables
#1
mcodev31
closed
9 years ago
1