qzhu2017/PyXtal issues and pull requests

#170 - Does the order of the list 'NumIons' in random_crystal matter ?

Issue - State: closed - Opened by Abhivega almost 3 years ago - 1 comment

#169 - Add the function to output the number of molecules according to vdw contact

Issue - State: closed - Opened by qzhu2017 almost 3 years ago - 2 comments

#168 - Analyze the symmetry relation between two structures

Issue - State: closed - Opened by qzhu2017 almost 3 years ago - 3 comments

#167 - generating an ensemble of structures with different space groups

Issue - State: closed - Opened by NikaRybin almost 3 years ago - 2 comments

#166 - Specify custom tolerance matrix in from_random()

Issue - State: closed - Opened by Evmoerman almost 3 years ago - 1 comment

#165 - Symmetry analysis of twining operations

Issue - State: open - Opened by qzhu2017 almost 3 years ago

#164 - Low density crystal structure while using molecule with alkyl chains

Issue - State: closed - Opened by sli259 almost 3 years ago - 1 comment

#163 - Add the documentation to build molecule class and parse symmetry

Issue - State: closed - Opened by qzhu2017 about 3 years ago - 1 comment

#162 - Parse the layer group symmetry

Issue - State: open - Opened by qzhu2017 about 3 years ago

#161 - Write_cif for mol. xtal.

Issue - State: closed - Opened by qzhu2017 about 3 years ago

#160 - Profile mol xtal for special sites

Issue - State: closed - Opened by qzhu2017 about 3 years ago - 3 comments

#159 - Add some molecules to json

Issue - State: closed - Opened by qzhu2017 about 3 years ago

#158 - [Bug]Cannot generate molecules on the special site due to recent changes.

Issue - State: closed - Opened by qzhu2017 about 3 years ago - 1 comment

#157 - Symmetrize the molecule on the special sites

Issue - State: closed - Opened by qzhu2017 about 3 years ago - 1 comment

#156 - RuntimeError: Cannot find the splitter

Issue - State: closed - Opened by cedenoruel about 3 years ago - 3 comments

#155 - generate crystal from a given building block

Issue - State: closed - Opened by qzhu2017 about 3 years ago - 1 comment

#154 - Collect molecular symmetry and space group relation

Issue - State: closed - Opened by qzhu2017 about 3 years ago

#153 - Read molecular xtal without full hydrogen info

Issue - State: closed - Opened by qzhu2017 about 3 years ago - 1 comment

#152 - A function for molecule substitution

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#151 - Add a function to draw the slab representation of molecule inside the crystal

Issue - State: closed - Opened by qzhu2017 over 3 years ago - 1 comment

#150 - Bring back the principle axis function in mol_sites

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#149 - A wyckoff split bug

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#148 - VXRD: Comparison Error

Issue - State: closed - Opened by sabaronett over 3 years ago - 6 comments
Labels: bug

#147 - VXRD: PXRD Plot & Warnings

Issue - State: closed - Opened by sabaronett over 3 years ago - 2 comments
Labels: bug

#146 - Repeated calls to check_compatible from pyxtal.from_random()

Issue - State: closed - Opened by CompRhys over 3 years ago - 2 comments

#145 - A representation class

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#144 - torsion angles of 3D conformer for molecular xtal

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#143 - Add some bond distance data

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#142 - Subgroup function may not work well for molecular crystals

Issue - State: closed - Opened by qzhu2017 over 3 years ago - 24 comments

#141 - support multiple mol_sites for the seed function

Issue - State: closed - Opened by qzhu2017 over 3 years ago - 1 comment

#140 - Installation failed

Issue - State: closed - Opened by nujabse over 3 years ago - 2 comments

#139 - Speed up check_distance function

Issue - State: closed - Opened by qzhu2017 over 3 years ago - 1 comment

#138 - issue with "random_crystal" class

Issue - State: closed - Opened by hmhoseini over 3 years ago

#137 - Lattice optimization

Issue - State: closed - Opened by qzhu2017 over 3 years ago - 1 comment

#136 - Bump jinja2 from 2.10.3 to 2.11.3 in /flask

Pull Request - State: closed - Opened by dependabot[bot] over 3 years ago
Labels: dependencies

#135 - Installation problem

Issue - State: closed - Opened by aglie over 3 years ago - 3 comments

#134 - Adding a short EA algorithm to generate new structures

Issue - State: open - Opened by qzhu2017 over 3 years ago

#133 - Feature request: determinstic random state

Issue - State: closed - Opened by rmcgibbo over 3 years ago - 3 comments

#132 - Fix a typo in background.rst

Pull Request - State: closed - Opened by rmcgibbo over 3 years ago

#131 - "type object 'Rotation' has no attribute 'from_matrix'"

Issue - State: closed - Opened by rmcgibbo over 3 years ago - 1 comment

#130 - Check the code with PyLint

Issue - State: closed - Opened by qzhu2017 over 3 years ago

#129 - propagate eps in subgroup methods

Pull Request - State: closed - Opened by gpetretto over 3 years ago

#128 - incorrect crystal generation from seed

Issue - State: closed - Opened by gpetretto over 3 years ago - 6 comments

#127 - molecular_crystal has no attribute 'to_ase' or 'to_file'?

Issue - State: closed - Opened by sli259 over 3 years ago - 9 comments

#126 - Pyxtal tests fails on build molecular structures

Issue - State: closed - Opened by ghost over 3 years ago - 17 comments
Labels: bug

#125 - Support the packing of polymeric crystals

Issue - State: open - Opened by qzhu2017 over 3 years ago - 1 comment
Labels: enhancement

#124 - Alternative settings

Issue - State: closed - Opened by qzhu2017 almost 4 years ago - 6 comments

#123 - Bayesian Optimization with GULP Results

Issue - State: closed - Opened by yanxon almost 4 years ago

#120 - group-supergroup transition

Issue - State: closed - Opened by qzhu2017 almost 4 years ago - 17 comments

#107 - Wyckoff Split

Issue - State: closed - Opened by qzhu2017 almost 4 years ago - 22 comments

#100 - Check if the molecular shape is compatible with the cell parameter

Issue - State: closed - Opened by qzhu2017 about 4 years ago

#94 - Improve the orientation_in_wyckoff_position function?

Issue - State: closed - Opened by qzhu2017 about 4 years ago
Labels: enhancement

#80 - Lattice object for 2D and 1D cases

Issue - State: closed - Opened by qzhu2017 about 4 years ago - 1 comment
Labels: enhancement

#29 - add an example section to present some productive examples

Issue - State: closed - Opened by qzhu2017 about 6 years ago - 27 comments

#23 - Needs to provide our own structure type

Issue - State: closed - Opened by qzhu2017 about 6 years ago - 4 comments

GitHub / qzhu2017/PyXtal issues and pull requests