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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
fcb48b8

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  • Add torsion angles support #144
  • Add the bond length data for reading the cif file #143