Commits · master · Alexander Stukowski / ase · GitLab

Dec 30, 2023
- Merge branch 'read-castep-forces' into 'master' · 4b38ceac
  Andrew Rosen authored Dec 30, 2023
  4b38ceac
- BUG: Fix unassigned constraints in `Castep.read` · 88ebab6b
  Yuji Ikeda authored Dec 30, 2023 and Andrew Rosen committed Dec 30, 2023
  
  88ebab6b
- Merge branch 'tomdemeyere-master-patch-13510' into 'master' · e7995b01
  Andrew Rosen authored Dec 30, 2023
  e7995b01
- read_espresso_ph parameter "fd" changed to "fileobj" for consistency with other read functions · 316f7cda
  Tom Demeyere authored Dec 30, 2023
  
  316f7cda
- Fix deprecation dates for Espresso IO functions · 860018fd
  Andrew Rosen authored Dec 30, 2023
  
  860018fd
- Merge branch 'readd_espresso' into 'master' · 881ece01
  Andrew Rosen authored Dec 30, 2023
  881ece01
- Lint fix · 76f28fe5
  Andrew Rosen authored Dec 29, 2023
  
  76f28fe5
- Re-add now-deprecated Espresso IO functions · 99eaf657
  Andrew Rosen authored Dec 29, 2023
  
  99eaf657
- Merge branch 'fix-getting-started' into 'master' · a2e38b81
  Andrew Rosen authored Dec 30, 2023
  a2e38b81
- Fix getting started · f751d1e3
  Anubhab Haldar authored Dec 30, 2023 and Andrew Rosen committed Dec 30, 2023
  
  f751d1e3
- Merge branch 'espresso_io' into 'master' · e2a9a511
  Andrew Rosen authored Dec 30, 2023
  e2a9a511
- ENH: Refactoring for espresso_io · 85f7df04
  Tom Demeyere authored Dec 30, 2023 and Andrew Rosen committed Dec 30, 2023
  
  85f7df04
Dec 29, 2023
- Merge branch 'DanielYang59-master-patch-01068' into 'master' · 34285e11
  Andrew Rosen authored Dec 29, 2023
  34285e11
- Merge branch 'cp2k-context' into 'master' · 0ff16b26
  Andrew Rosen authored Dec 29, 2023
  0ff16b26
- ENH: Add a public method for closing shell · 7bea6373
  Logan Ward authored Dec 29, 2023 and Andrew Rosen committed Dec 29, 2023
  
  7bea6373
Dec 28, 2023
- Fix link format. · 902e4fed
  Haoyu (Daniel) Yang authored Dec 28, 2023
  
  902e4fed
Dec 24, 2023
- Merge branch 'patch_1' into 'master' · 2335c9ab
  Andrew Rosen authored Dec 24, 2023
  2335c9ab
- phonons.py: BUG in get_band_structure method and MAINT · 19428aa7
  Stefan Bringuier authored Dec 24, 2023 and Andrew Rosen committed Dec 24, 2023
  
  19428aa7
Dec 18, 2023
- Merge branch 'onetep' into 'master' · 1f7fe63d
  Andrew Rosen authored Dec 18, 2023
  1f7fe63d
- ONETEP interface: performance and various bug fixes · 63c99613
  Tom Demeyere authored Dec 18, 2023 and Andrew Rosen committed Dec 18, 2023
  
  63c99613
- Merge branch 'espresso_ph_io' into 'master' · f67e5f25
  Andrew Rosen authored Dec 18, 2023
  f67e5f25
- espresso: write and read functions for ph.x · f8659d10
  Tom Demeyere authored Dec 18, 2023 and Andrew Rosen committed Dec 18, 2023
  
  f8659d10
Dec 17, 2023
- Merge branch 'test-castep-cell-constraints' into 'master' · 6731baca
  Andrew Rosen authored Dec 17, 2023
  6731baca
- Fix constraints in `write_castep_cell` and `read_castep_cell` · 00cfa4d2
  Yuji Ikeda authored Dec 17, 2023 and Andrew Rosen committed Dec 17, 2023
  
  00cfa4d2
Dec 14, 2023
- Merge branch 'test-espresso-constraints' into 'master' · 57ce399a
  Andrew Rosen authored Dec 14, 2023
  57ce399a
- Fix constraints in `write_espresso_in` and `read_espresso_in` · faf430eb
  Yuji Ikeda authored Dec 14, 2023 and Andrew Rosen committed Dec 14, 2023
  
  faf430eb
Dec 13, 2023
- Merge branch 'master' into 'master' · aaad9a2c
  Andrew Rosen authored Dec 13, 2023
  aaad9a2c
- Ensure SCF convergence for test case · 4b9f1aad
  Matthias Krack authored Dec 13, 2023 and Andrew Rosen committed Dec 13, 2023
  
  4b9f1aad
Dec 12, 2023
- Merge branch 'minor_changes' into 'master' · 22f8a0fe
  Andrew Rosen authored Dec 12, 2023
  22f8a0fe
- Minor change on espresso.io to allow Path object · fb985406
  Tom Demeyere authored Dec 12, 2023 and Andrew Rosen committed Dec 12, 2023
  
  fb985406
Dec 05, 2023
- Merge branch 'espresso_details' into 'master' · 2bab58f4
  Andrew Rosen authored Dec 05, 2023
  2bab58f4
- Minor changes to io/espresso · 74515309
  Tom Demeyere authored Dec 05, 2023 and Andrew Rosen committed Dec 05, 2023
  
  74515309
Dec 01, 2023
- Merge branch 'gui_update' into 'master' · 02b7d6f2
  Ask Hjorth Larsen authored Dec 01, 2023
  02b7d6f2
- Removed denominator from main window, but added total image count to the window title. · b0dd64d9
  Mads-Peter V. C. authored Dec 01, 2023
  
  b0dd64d9
Nov 30, 2023
- Merge branch 'cube_slice' into 'master' · e4b91132
  Andrew Rosen authored Nov 30, 2023
  e4b91132
- ENH: cube_2d_slice func to interpolate 3d data into a plane · 00539f25
  Tom Demeyere authored Nov 30, 2023 and Andrew Rosen committed Nov 30, 2023
  
  00539f25
- Merge branch 'sumcalc_stress' into 'master' · 7bcbab78
  Andrew Rosen authored Nov 30, 2023
  7bcbab78
- changed SumCalculator method of computing stresses · ded9fbf1
  Alex Hoffman authored Nov 30, 2023 and Andrew Rosen committed Nov 30, 2023
  
  ded9fbf1
- Merge branch 'add-deprecation-version' into 'master' · 53bd4b13
  Andrew Rosen authored Nov 30, 2023
  53bd4b13
- MAINT: Add deprecation versions to docstrings · aa3faa3c
  Ugo Nwosu authored Nov 30, 2023 and Andrew Rosen committed Nov 30, 2023
  
  aa3faa3c