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MaterSim
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PyXtal
A code to generate atomic structure with symmetry
MIT License
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Failed to use Tol_matrix
#274
SmallBearC
opened
1 day ago
2
Memory Reduction && Test supergroup
#273
qzhu2017
closed
2 weeks ago
1
Enable MPI run when calling multiple nodes on the HPC
#272
qzhu2017
opened
2 weeks ago
4
Bug in charmm calculator
#271
qzhu2017
closed
1 week ago
1
Update `pyxtal.io.search_molecules_in_crystal` to have an option for missing bond lengths
#270
wladerer
closed
1 month ago
1
Restore CI
#269
CompRhys
closed
2 months ago
1
Migrate pkg_resources to importlib.resources
#268
lan496
closed
2 months ago
3
[WIP] Local Random States
#267
CompRhys
closed
2 months ago
2
More Ruff autofixes for a larger rule set
#266
CompRhys
closed
2 months ago
2
WIP revisit the examples and try make them more beginner friendly
#265
CompRhys
closed
2 months ago
0
Ruff format and npy2 upgrades
#264
CompRhys
closed
2 months ago
0
Non determinism in `random_crystal` as the seed kwarg isn't used.
#263
CompRhys
closed
3 weeks ago
5
Adding the GO module
#262
qzhu2017
closed
3 weeks ago
0
several random 2D structures
#261
ypanhtu
closed
2 months ago
1
Parse the group-subgroup relation between two structures
#260
qzhu2017
opened
3 months ago
0
1-2 substitution
#259
qzhu2017
closed
3 months ago
2
Allow the handling of disordered atoms
#258
qzhu2017
opened
3 months ago
0
Bump jinja2 from 3.1.3 to 3.1.4 in /flask
#257
dependabot[bot]
closed
4 months ago
0
Bump werkzeug from 3.0.1 to 3.0.3 in /flask
#256
dependabot[bot]
closed
4 months ago
0
Missing `rdkit` package in `requirements.txt`
#255
samtsevich
closed
4 months ago
1
Added classmethod decorators to Wyckoff_Position from_(...) type cons…
#254
Somerandomguy10111
closed
4 months ago
0
Wyckoff_position: from (...) should be classmethods/staticmethods
#253
Somerandomguy10111
closed
4 months ago
3
A bug in k_subgroup_split
#252
qzhu2017
closed
4 months ago
0
distance in the periodic unit cell
#251
zdcao121
closed
4 months ago
2
Space group representation
#250
qzhu2017
closed
3 months ago
0
PyXtal Site symmetry symbol is inconsistent with the international table
#249
qzhu2017
closed
4 months ago
4
touching up the new return of splitters by get_transition()
#248
kyledmiller
closed
6 months ago
0
How can we obtain site-mapping between specific structures along subgroup relation
#247
kyledmiller
closed
6 months ago
7
pyxtal().from_seed fails for some structures
#246
kazeevn
closed
6 months ago
2
installation issue:
#245
mukesh4iitb
closed
6 months ago
2
pyshtools (e.g., `4.11.10`) failing to install in Colab and elsewhere
#244
sgbaird
closed
6 months ago
3
Issue writing to pymatgen structure
#243
matthewkuner
closed
7 months ago
4
Bump jinja2 from 2.11.3 to 3.1.3 in /flask
#242
dependabot[bot]
closed
8 months ago
0
CH4 molecule crystal
#241
XinYu73
closed
8 months ago
0
[0.6.1] Error creating NH3 molecule
#240
Youjin1985
closed
8 months ago
1
Error in check_wyckoff_position() for space groups P1 (1), P-1 (2), P2(3) and unexpected result for C2(5)
#239
kiryph
closed
7 months ago
2
Find the best transfer matrix for slab model
#238
qzhu2017
closed
10 months ago
1
Cut the plane and create supercell based on shape
#237
qzhu2017
opened
10 months ago
0
Bump werkzeug from 2.2.3 to 3.0.1 in /flask
#236
dependabot[bot]
closed
10 months ago
0
pyxtal().from_random fails to generate a crystal from Materials Project
#235
kazeevn
closed
10 months ago
2
A separate utility to compute structure factor
#234
qzhu2017
closed
10 months ago
1
Affine matrix transformations between Hall numbers?
#233
rees-c
closed
1 year ago
0
Long time for generation
#232
qzhu2017
closed
1 year ago
2
A bug of generating many short distances
#231
qzhu2017
closed
1 year ago
1
Incorrect output from pyxtal.symmetry.Wyckoff_position.get_all_positions()
#230
rees-c
closed
1 year ago
4
Lattice from matrix
#229
XinYu73
closed
7 months ago
1
Cannot extract the right mapping from spglib
#228
XinYu73
closed
11 months ago
4
_from_pymatgen()
#227
XinYu73
closed
1 year ago
2
pyxtal.build() function
#226
XinYu73
closed
1 year ago
5
Can `py3Dmol` be an optional dependency?
#225
jan-janssen
closed
11 months ago
1
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