qzhu2017/PyXtal issues and pull requests

#261 - several random 2D structures

Issue - State: open - Opened by ypanhtu 17 days ago - 1 comment

#260 - Parse the group-subgroup relation between two structures

Issue - State: open - Opened by qzhu2017 about 1 month ago

#259 - 1-2 substitution

Issue - State: closed - Opened by qzhu2017 about 1 month ago - 2 comments

#258 - Allow the handling of disordered atoms

Issue - State: open - Opened by qzhu2017 about 1 month ago

#257 - Bump jinja2 from 3.1.3 to 3.1.4 in /flask

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies

#256 - Bump werkzeug from 3.0.1 to 3.0.3 in /flask

Pull Request - State: closed - Opened by dependabot[bot] about 2 months ago
Labels: dependencies

#255 - Missing `rdkit` package in `requirements.txt`

Issue - State: closed - Opened by samtsevich about 2 months ago - 1 comment

#254 - Added classmethod decorators to Wyckoff_Position from_(...) type cons…

Pull Request - State: closed - Opened by Somerandomguy10111 about 2 months ago

#253 - Wyckoff_position: from (...) should be classmethods/staticmethods

Issue - State: closed - Opened by Somerandomguy10111 about 2 months ago - 3 comments

#252 - A bug in k_subgroup_split

Issue - State: closed - Opened by qzhu2017 about 2 months ago

#251 - distance in the periodic unit cell

Issue - State: closed - Opened by zdcao121 2 months ago - 2 comments

#250 - Space group representation

Issue - State: closed - Opened by qzhu2017 2 months ago

#249 - PyXtal Site symmetry symbol is inconsistent with the international table

Issue - State: closed - Opened by qzhu2017 3 months ago - 4 comments

#248 - touching up the new return of splitters by get_transition()

Pull Request - State: closed - Opened by kyledmiller 3 months ago

#247 - How can we obtain site-mapping between specific structures along subgroup relation

Issue - State: closed - Opened by kyledmiller 4 months ago - 7 comments

#246 - pyxtal().from_seed fails for some structures

Issue - State: closed - Opened by kazeevn 4 months ago - 2 comments

#245 - installation issue:

Issue - State: closed - Opened by mukesh4iitb 5 months ago - 2 comments

#244 - pyshtools (e.g., `4.11.10`) failing to install in Colab and elsewhere

Issue - State: closed - Opened by sgbaird 5 months ago - 3 comments

#243 - Issue writing to pymatgen structure

Issue - State: closed - Opened by matthewkuner 5 months ago - 4 comments

#242 - Bump jinja2 from 2.11.3 to 3.1.3 in /flask

Pull Request - State: closed - Opened by dependabot[bot] 6 months ago
Labels: dependencies

#241 - CH4 molecule crystal

Issue - State: closed - Opened by XinYu73 6 months ago

#240 - [0.6.1] Error creating NH3 molecule

Issue - State: closed - Opened by Youjin1985 6 months ago - 1 comment

#239 - Error in check_wyckoff_position() for space groups P1 (1), P-1 (2), P2(3) and unexpected result for C2(5)

Issue - State: closed - Opened by kiryph 7 months ago - 2 comments

#238 - Find the best transfer matrix for slab model

Issue - State: closed - Opened by qzhu2017 8 months ago - 1 comment

#237 - Cut the plane and create supercell based on shape

Issue - State: open - Opened by qzhu2017 8 months ago

#236 - Bump werkzeug from 2.2.3 to 3.0.1 in /flask

Pull Request - State: closed - Opened by dependabot[bot] 8 months ago
Labels: dependencies

#235 - pyxtal().from_random fails to generate a crystal from Materials Project

Issue - State: closed - Opened by kazeevn 8 months ago - 2 comments

#234 - A separate utility to compute structure factor

Issue - State: closed - Opened by qzhu2017 9 months ago - 1 comment

#233 - Affine matrix transformations between Hall numbers?

Issue - State: closed - Opened by rees-c 10 months ago

#232 - Long time for generation

Issue - State: closed - Opened by qzhu2017 10 months ago - 2 comments

#231 - A bug of generating many short distances

Issue - State: closed - Opened by qzhu2017 10 months ago - 1 comment

#230 - Incorrect output from pyxtal.symmetry.Wyckoff_position.get_all_positions()

Issue - State: closed - Opened by rees-c 10 months ago - 4 comments

#229 - Lattice from matrix

Issue - State: closed - Opened by XinYu73 10 months ago - 1 comment

#228 - Cannot extract the right mapping from spglib

Issue - State: closed - Opened by XinYu73 10 months ago - 4 comments

#227 - _from_pymatgen()

Issue - State: closed - Opened by XinYu73 10 months ago - 2 comments

#226 - pyxtal.build() function

Issue - State: closed - Opened by XinYu73 11 months ago - 5 comments

#225 - Can `py3Dmol` be an optional dependency?

Issue - State: closed - Opened by jan-janssen 11 months ago - 1 comment

#224 - Some random generations take long time

Issue - State: closed - Opened by qzhu2017 11 months ago - 1 comment

#223 - Fix typo in Tol_matrix.get_tol

Pull Request - State: closed - Opened by pmrv about 1 year ago

#222 - Does pyxtal work with pyshtools==4.10.3 ?

Issue - State: closed - Opened by jan-janssen about 1 year ago - 2 comments

#221 - Quick Build function

Issue - State: open - Opened by qzhu2017 about 1 year ago - 2 comments
Labels: enhancement

#220 - Add the origin choice to Group object

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

#219 - Add the substitution and remove utility for structure manipulations

Issue - State: closed - Opened by qzhu2017 about 1 year ago - 2 comments

#218 - Distance checker bug

Issue - State: closed - Opened by qzhu2017 about 1 year ago

#217 - search for the crystal with desired local environment

Issue - State: closed - Opened by qzhu2017 about 1 year ago

#216 - How to get the 3D coordinate from a crystal

Issue - State: closed - Opened by lamthuy about 1 year ago - 4 comments

#215 - Bump flask from 1.1.4 to 2.3.2 in /flask

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago
Labels: dependencies

#214 - Error in pyxtal.symmetry module

Issue - State: closed - Opened by ignaspakamore over 1 year ago - 1 comment

#213 - Bump werkzeug from 0.16.0 to 2.2.3 in /flask

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago
Labels: dependencies

#212 - AttributeError: module 'numpy' has no attribute 'asscalar'

Issue - State: closed - Opened by sadmanomee over 1 year ago

#211 - Add MD support to DFTB

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

#210 - improve the spherical descriptor

Issue - State: open - Opened by qzhu2017 over 1 year ago

#209 - Spacegroup compatibility not correct

Issue - State: closed - Opened by Youjin1985 over 1 year ago - 4 comments

#208 - Cut the plane function support

Issue - State: open - Opened by qzhu2017 almost 2 years ago

#207 - Rewrite the torsion class

Issue - State: open - Opened by qzhu2017 almost 2 years ago

#206 - Python v3.10 support

Issue - State: closed - Opened by jacksund almost 2 years ago - 4 comments

#205 - Installation problem

Issue - State: closed - Opened by Xuruff almost 2 years ago - 1 comment

#204 - Implement the image conversion

Issue - State: closed - Opened by qzhu2017 almost 2 years ago - 4 comments

#203 - a bug in C2

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

#202 - Get the smallest distance with respect to other 1d rep

Issue - State: open - Opened by qzhu2017 almost 2 years ago

#201 - Add the to_standard_setting function

Issue - State: closed - Opened by qzhu2017 about 2 years ago

#200 - Add a resort function for molecule/atom sites

Issue - State: closed - Opened by qzhu2017 about 2 years ago

#199 - Suggestions on how to reconstruct a crystal from pairwise distances and unit cell parameters

Issue - State: open - Opened by sgbaird about 2 years ago - 4 comments

#198 - molecular distance

Issue - State: closed - Opened by qzhu2017 about 2 years ago - 1 comment

#197 - How to Generate Customed Molecular Crystal Structures.

Issue - State: closed - Opened by songsiwei about 2 years ago - 5 comments

#196 - Identify the CP plane

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

#195 - From plane to space group

Issue - State: open - Opened by qzhu2017 about 2 years ago

#194 - numpy inconsistence

Issue - State: closed - Opened by zdcao121 about 2 years ago - 13 comments

#193 - Speedups where possible when specifying lattice.

Issue - State: closed - Opened by InfluenceFunctional about 2 years ago - 6 comments

#192 - Feature request - Group initialization by Hall number

Issue - State: closed - Opened by rees-c over 2 years ago - 4 comments

#191 - FEATURE REQUEST: Is there a way to combine the functionality of build and random_crystal ?

Issue - State: closed - Opened by Abhivega over 2 years ago - 4 comments
Labels: enhancement

#190 - Regarding the space group setting

Issue - State: closed - Opened by qzhu2017 over 2 years ago

#189 - M1 Mac install fails due to numba

Issue - State: closed - Opened by janosh over 2 years ago - 4 comments

#188 - Update init.py

Pull Request - State: closed - Opened by ubikpt over 2 years ago - 1 comment

#187 - Listing the symmetry of a particular crystal structure in Seitz notation.

Issue - State: closed - Opened by hongyi-zhao over 2 years ago - 1 comment

#186 - Redundant operations

Issue - State: closed - Opened by qzhu2017 over 2 years ago

#185 - Check if lattice matrix has positive determinant

Issue - State: closed - Opened by qzhu2017 over 2 years ago - 1 comment

#184 - Debug the optimize lattice function for monoclinic case like C2/c

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

#183 - A function to search the match of lattice parameters

Issue - State: closed - Opened by qzhu2017 over 2 years ago - 1 comment

#182 - a bug in block

Issue - State: closed - Opened by qzhu2017 over 2 years ago

#181 - Reorganize the supergroup function

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

#180 - Fixed a Bug in molecule.py -> reoriented_molecule

Pull Request - State: closed - Opened by Setchatuan over 2 years ago

#179 - pyxtal_test.py fails with missing import of get_layer

Issue - State: closed - Opened by rschireman over 2 years ago - 1 comment

#178 - Get_orientation may be wrong (due to rdkit)

Issue - State: closed - Opened by qzhu2017 over 2 years ago

#177 - design a short app to detect the herringbone packing

Issue - State: closed - Opened by qzhu2017 over 2 years ago - 1 comment

#176 - support for HTOCSP

Pull Request - State: closed - Opened by shinnosukehattori over 2 years ago - 1 comment

#175 - Lattice can be lower or upper in seed function

Issue - State: closed - Opened by qzhu2017 over 2 years ago - 1 comment

#174 - Add a from_csd function

Issue - State: closed - Opened by qzhu2017 over 2 years ago - 5 comments

#173 - Error: Lattice matrix undefined.

Issue - State: closed - Opened by henrik-schopmans over 2 years ago - 5 comments

#172 - Add a build function

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

#171 - space group

Issue - State: closed - Opened by pcpatfire over 2 years ago - 18 comments

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

Issue - State: closed - Opened by Abhivega over 2 years ago - 1 comment

GitHub / qzhu2017/PyXtal issues and pull requests