libAtoms/matscipy

Issues

• Generalization of elastic constant transformation for general basis change.

  #271 opened 3 months ago by hongyi-zhao
  3

• Unexpected Vacancy in Generating a Straight Edge Dislocation

  #265 opened 3 months ago by Weixinyi-Cindy
  6

• Better handling for atomman and ovito optional deps

  #269 opened 3 months ago by thomas-rocke
  0

• Add documentation of optional dependencies to README/Sphinx docs

  #268 opened 3 months ago by thomas-rocke
  0

• numpy 2 compatibility

  #267 opened 3 months ago by jameskermode
  0

• New release after numpy2 fix

  #264 opened 5 months ago by stefaanhessmann
  3

• NGLView visualisations are broken in the published documentation

  #261 opened 6 months ago by pgrigorev
  2

• Action Required: Fix Renovate Configuration

  #263 opened 6 months ago by renovate
  0

• Dependency Dashboard

  #253 opened 6 months ago by renovate
  0

• Switch arm64 from Cirrus to GHA

  #243 opened 6 months ago by jameskermode
  1

• numpy 2

  #248 opened 6 months ago by jameskermode
  4

• ASE neb changes

  #249 opened 6 months ago by jameskermode
  0

• Calling neighborlist in C++

  #246 opened 6 months ago by CheukHinHoJerry
  3

• Pair potential for the real part of the Ewald sum

  #245 opened 7 months ago by cagrikymk
  2

• Add citation guide

  #94 opened a year ago
  3

• JOSS Review: Examples and Tutorials

  #189 opened a year ago by rashatwi
  1

• v0.8.1 and v0.9.0 releases

  #215 opened a year ago by jameskermode
  4

• Improve performance of unittests

  #229 opened a year ago by thomas-rocke
  0

• [JOSS Review] Documentation

  #186 opened a year ago by mbarzegary
  2

• [JOSS Review] Tests

  #185 opened a year ago by mbarzegary
  2

• [JOSS Review] Reproducibility and functionality

  #184 opened a year ago by mbarzegary
  1

• [JOSS Review] Paper and statement of need

  #183 opened a year ago by mbarzegary
  2

• Interactive visualisation of atomic structures in documentation is broken

  #222 opened a year ago by threich
  12

• Clean up extra files created by running docs + tests

  #226 opened a year ago by thomas-rocke
  7

• Conda-forge build not working for version 0.8.0

  #205 opened a year ago by davkovacs
  5

• Building documentation requires Fenics

  #221 opened a year ago by pastewka
  4

• TST: electrochemistry CLI pipe output test fails in CI ...

  #219 opened a year ago by jotelha
  3

• Part of the electrochemistry module does not follow coding style

  #216 opened a year ago by pastewka
  2

• Autogenerate documentation previews on pull requests in CI

  #214 opened a year ago by jotelha
  0

• Editable install won't run

  #191 opened a year ago by jotelha
  1

• Some fenics log messages are written to stdout instead of stderr

  #211 opened a year ago by jotelha
  1

• Documentation appearance

  #202 opened a year ago by pgrigorev
  3

• Tests only run properly when `pytest` is executed in the `tests` subdirectory

  #161 opened a year ago by pastewka
  1

• Generalise surface reconstruction code

  #203 opened a year ago by jameskermode
  0

• Publication of a paper about matscipy

  #108 opened 2 years ago by pgrigorev
  54

• Hessian for multi-species systems

  #103 opened 2 years ago by pastewka
  0

• New PyPI release

  #146 opened 2 years ago by jameskermode
  4

• Rotation in elastic_moduli

  #152 opened 2 years ago by kbal
  2

• fail to install from github in github CI

  #148 opened 2 years ago by bernstei
  8

• Add arm64 support to wheel builder

  #127 opened 2 years ago by jameskermode
  1

• Write little paragraph on "electrochemistry" module

  #119 opened 2 years ago by jotelha
  0

• Common format/API for hessians

  #118 opened 2 years ago by prs513rosewood
  5

• Update install instructions in README

  #125 opened 2 years ago by jameskermode
  0

• Switch to pybind11

  #96 opened 3 years ago by pastewka
  4

• Add pyproject.toml and potentials change build system

  #116 opened 2 years ago by pastewka
  7

• Fail to install matscipy on Windows system

  #102 opened 2 years ago by qqqqmmmm
  1

• Build Wheels

  #106 opened 2 years ago by jameskermode
  12

• unexpected behavior of neighbour_list

  #95 opened 3 years ago by richardjana
  5

• Question: Basic theory for generating strained cells

  #105 opened 2 years ago by DeeliN221
  3

• Search of (A-B)-(A-B)-(...) rings in ring_statistics

  #86 opened 3 years ago by yunai2384
  5