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qzhu2017
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PyXtal
A code to generate atomic structure with symmetry
MIT License
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Add MD support to DFTB
#211
qzhu2017
closed
1 year ago
1
improve the spherical descriptor
#210
qzhu2017
opened
1 year ago
0
Spacegroup compatibility not correct
#209
Youjin1985
closed
1 year ago
4
Cut the plane function support
#208
qzhu2017
opened
1 year ago
0
Rewrite the torsion class
#207
qzhu2017
opened
1 year ago
0
Python v3.10 support
#206
jacksund
closed
1 year ago
4
Installation problem
#205
Xuruff
closed
1 year ago
1
Implement the image conversion
#204
qzhu2017
closed
1 year ago
4
a bug in C2
#203
qzhu2017
closed
1 year ago
0
Get the smallest distance with respect to other 1d rep
#202
qzhu2017
opened
1 year ago
0
Add the to_standard_setting function
#201
qzhu2017
closed
2 years ago
0
Add a resort function for molecule/atom sites
#200
qzhu2017
closed
2 years ago
0
Suggestions on how to reconstruct a crystal from pairwise distances and unit cell parameters
#199
sgbaird
opened
2 years ago
4
molecular distance
#198
qzhu2017
closed
2 years ago
1
How to Generate Customed Molecular Crystal Structures.
#197
songsiwei
closed
2 years ago
5
Identify the CP plane
#196
qzhu2017
closed
7 months ago
3
From plane to space group
#195
qzhu2017
opened
2 years ago
0
numpy inconsistence
#194
zdcao121
closed
2 years ago
13
Speedups where possible when specifying lattice.
#193
InfluenceFunctional
closed
2 years ago
6
Feature request - Group initialization by Hall number
#192
rees-c
closed
2 years ago
4
FEATURE REQUEST: Is there a way to combine the functionality of build and random_crystal ?
#191
Abhivega
closed
2 years ago
4
Regarding the space group setting
#190
qzhu2017
closed
2 years ago
0
M1 Mac install fails due to numba
#189
janosh
closed
1 year ago
4
Update __init__.py
#188
ubikpt
closed
2 years ago
1
Listing the symmetry of a particular crystal structure in Seitz notation.
#187
hongyi-zhao
closed
2 years ago
1
Redundant operations
#186
qzhu2017
closed
2 years ago
0
Check if lattice matrix has positive determinant
#185
qzhu2017
closed
2 years ago
1
Debug the optimize lattice function for monoclinic case like C2/c
#184
qzhu2017
closed
2 years ago
2
A function to search the match of lattice parameters
#183
qzhu2017
closed
2 years ago
1
a bug in block
#182
qzhu2017
closed
2 years ago
0
Reorganize the supergroup function
#181
qzhu2017
closed
2 years ago
2
Fixed a Bug in molecule.py -> reoriented_molecule
#180
Setchatuan
closed
2 years ago
0
pyxtal_test.py fails with missing import of get_layer
#179
rschireman
closed
2 years ago
1
Get_orientation may be wrong (due to rdkit)
#178
qzhu2017
closed
2 years ago
0
design a short app to detect the herringbone packing
#177
qzhu2017
closed
2 years ago
1
support for HTOCSP
#176
shinnosukehattori
closed
2 years ago
1
Lattice can be lower or upper in seed function
#175
qzhu2017
closed
2 years ago
1
Add a from_csd function
#174
qzhu2017
closed
2 years ago
5
Error: Lattice matrix undefined.
#173
henrik-schopmans
closed
2 years ago
5
Add a build function
#172
qzhu2017
closed
2 years ago
2
space group
#171
pcpatfire
closed
2 years ago
18
Does the order of the list 'NumIons' in random_crystal matter ?
#170
Abhivega
closed
2 years ago
1
Add the function to output the number of molecules according to vdw contact
#169
qzhu2017
closed
2 years ago
2
Analyze the symmetry relation between two structures
#168
qzhu2017
closed
2 years ago
3
generating an ensemble of structures with different space groups
#167
NikaRybin
closed
2 years ago
2
Specify custom tolerance matrix in from_random()
#166
Evmoerman
closed
2 years ago
1
Symmetry analysis of twining operations
#165
qzhu2017
opened
2 years ago
0
Low density crystal structure while using molecule with alkyl chains
#164
sli259
closed
2 years ago
1
Add the documentation to build molecule class and parse symmetry
#163
qzhu2017
closed
2 years ago
1
Parse the layer group symmetry
#162
qzhu2017
opened
2 years ago
0
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