Releases: MaterSim/PyXtal
Releases · MaterSim/PyXtal
PyXtal-v0.3.7
22 Nov 19:45
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Fix tolerance #166
Fix the compatibility #170
Add a function of WP.get_all_positions
PyXtal-v0.3.6
30 Sep 13:11
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Improve the symmetry function
update the documentation
PyXtal-v0.3.5
16 Sep 15:29
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add some functions to parse csd/pubchem entries
update PXRD function
PyXtal-v0.3.3
25 Aug 16:31
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Fix a lattice bug
add get_1D_representation function
PyXta-v0.3.2
11 Aug 18:15
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Re-organized WP_merge and orientations_in_wp
Fix a bug in find torsions
Add a function to generate molecular conformers that are compatible with WP #160 .
PyXtal v0.3.1
29 Jul 05:01
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a slab representation to show the molecule in the xtal #151
automatically added the missing H atoms from an expt. cif file #153
Generate the mol.xtal from a building block #155
PyXtal v0.3.0
01 Jul 16:10
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Enable reading the cocrystal cif with different geometry
Add a few function to parse molecular crystal (get_density, get_zprime, check_special_site function, get_num_torsions, .etc)
PyXtal v0.2.9
19 Jun 03:22
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improve 1D representation
fix some bugs in vxrd
PyXtal v0.2.8
04 Jun 20:08
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add representation class for mol. xtal #145
fix several bugs in reading the seeds for mol. xtal.
PyXtal-v0.2.7
27 May 03:02
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Add torsion angles support #144
Add the bond length data for reading the cif file #143