issues
search
mcocdawc
/
chemcoord
A python module for manipulating cartesian and internal coordinates.
GNU Lesser General Public License v3.0
72
stars
19
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Cartesian.get_zmat() fails
#102
pjknowles
opened
3 months ago
3
Small maintenance
#101
mcocdawc
closed
5 months ago
1
updated URLs in README to point to raw images
#100
mcocdawc
closed
5 months ago
0
adjusting logo position
#99
mcocdawc
closed
5 months ago
0
specified format of README in setup.py
#98
mcocdawc
closed
5 months ago
0
Updates to doc
#97
mcocdawc
closed
5 months ago
0
bumped up version number
#96
mcocdawc
closed
5 months ago
0
Logos in doc
#95
mcocdawc
closed
5 months ago
1
Replace numba generated jit
#94
mcocdawc
closed
5 months ago
2
change the origin
#93
carltta
closed
10 months ago
11
Interpolation in internal coordinates
#92
LeonardoBarneschi
closed
5 months ago
3
fixed missing closing character
#91
mcocdawc
closed
1 year ago
0
update installation instructions and add maintainers
#90
mcocdawc
closed
1 year ago
1
got rid of pkg_ressources
#89
mcocdawc
closed
1 year ago
1
get_bonds() failing
#88
p-walt
closed
1 year ago
3
Prepare new version
#87
mcocdawc
closed
1 year ago
1
Improved gradients
#86
mcocdawc
closed
1 year ago
1
Better indexing
#85
mcocdawc
closed
1 year ago
1
# Feature to extract all the bonds, bond lengths, bond angles and dihedrals from a given Molecule
#84
Mayank447
closed
5 months ago
5
Indexing of columns via attributes
#83
mcocdawc
closed
1 year ago
1
Change readme
#82
mcocdawc
closed
1 year ago
1
Fix remaining indexer problems
#81
mcocdawc
closed
1 year ago
0
fix remamining indexers
#80
mcocdawc
closed
1 year ago
1
Fixed Pandas Issue
#79
Mayank447
closed
1 year ago
3
Pandas 1.5 warning 2.0 failure
#78
ghutchis
closed
1 year ago
4
Fix character set issues with README.rst
#77
ghutchis
closed
1 year ago
2
Numba deprecation warning
#76
ghutchis
closed
5 months ago
6
Adding a conda-forge recipe
#75
ghutchis
closed
1 year ago
7
Implement a better append method for Z-matrices
#74
mcocdawc
opened
2 years ago
0
Difficulty in comparing Zmatrices
#73
RaphaelRobidas
closed
2 years ago
2
Error during reading of .xyz file
#72
p-walt
closed
1 year ago
5
Bump numpy from 1.20 to 1.21.0
#71
dependabot[bot]
closed
2 years ago
2
Eckhard conditions
#70
mcocdawc
closed
2 years ago
0
Way to generate z-matrix that doesn't conserve translational position.
#69
p-walt
closed
3 years ago
2
deprecation warnings
#68
mcocdawc
closed
3 years ago
2
Use CircleCI codecov orb
#67
mcocdawc
closed
5 months ago
0
Ship new version
#66
mcocdawc
closed
2 years ago
0
Compatibility with pandas 1
#65
NicoRicardi
closed
4 years ago
3
get_bonds() could not define some bonds
#64
arifin-chemist89
closed
4 years ago
4
Zmat.sort_index() returns pandas Dataframe instead of Zmat object
#63
timloose
closed
4 years ago
2
get_zmat generates non-existent dihedral angles (version 2.0.4)
#62
em819
closed
4 years ago
3
ZMAT construction
#61
sarahkha
closed
4 years ago
1
Substitution function?
#60
sarahkha
closed
5 years ago
4
chemcoord.xyz_functions.concat
#59
sarahkha
closed
5 years ago
1
reading zmatrix issue
#58
Balasubra
closed
5 years ago
7
changing ONLY the position of the origin
#57
oferfi
closed
2 years ago
1
Advertise on StackExchange
#56
mcocdawc
opened
6 years ago
0
Numba cache bug for conda package
#55
mcocdawc
closed
5 months ago
2
problem with load keyword for SortedSet...
#54
TermeHansen
closed
6 years ago
6
Unresolved Dependency with conda install
#53
nspiller
closed
5 months ago
2
Next