Commits · master · Joachim Soedequist / ase · GitLab

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
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- 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
- Merge branch 'correct_readers' into 'master' · 169ee6d6
  Andrew Rosen authored Nov 30, 2023
  169ee6d6
- Correct the lammps-data and CIF readers to parse lines with comments · 6ada889e
  Vladislav Kochetov authored Nov 30, 2023 and Andrew Rosen committed Nov 30, 2023
  
  6ada889e
- Merge branch 'hints-bfgs-fix' into 'master' · 031e2c07
  Andrew Rosen authored Nov 30, 2023
  031e2c07
- BFGS logfile argument can also be None · e70f092e
  Jens Jørgen Mortensen authored Nov 30, 2023 and Andrew Rosen committed Nov 30, 2023
  
  e70f092e
- Merge branch 'fix-ofp-comparator' into 'master' · cf8f3571
  Ask Hjorth Larsen authored Nov 30, 2023
  cf8f3571
Nov 29, 2023
- added spaces · 2f4b1fce
  Steen Lysgaard authored Nov 29, 2023
  
  2f4b1fce
- fixed local order calculation · ef5a1665
  Steen Lysgaard authored Nov 29, 2023
  ef5a1665
Nov 28, 2023
- Merge branch 'fix-configfilename' into 'master' · b982a810
  Ask Hjorth Larsen authored Nov 28, 2023
  b982a810
Nov 27, 2023
- Merge branch 'dftd3-legacy-command-behaviour' into 'master' · 475e928f
  Ask Hjorth Larsen authored Nov 27, 2023
  475e928f
- fix name of the configfile cf. discussions · 237ef7a8
  Ask Hjorth Larsen authored Nov 27, 2023
  
  237ef7a8
- reestablish previous DFTD3 command behaviour · 33900c61
  Ask Hjorth Larsen authored Nov 27, 2023
  
  33900c61
Nov 24, 2023
- Merge branch 'fix-mopac-test' into 'master' · 3725a3ec
  Ask Hjorth Larsen authored Nov 24, 2023
  3725a3ec
- pass profile explicitly to avoid resetting when calculator "restarts" · 0f6e7849
  Ask Hjorth Larsen authored Nov 24, 2023
  
  0f6e7849
- include mopac test in calculator lite · 4ae29a08
  Ask Hjorth Larsen authored Nov 24, 2023
  
  4ae29a08
Nov 21, 2023
- Merge branch 'speed-up-cellawarebfgs-test' into 'master' · 1b61d7ae
  Ask Hjorth Larsen authored Nov 21, 2023
  1b61d7ae
- speed up tests from 7s to 2.2s · ecca264d
  Mikael Kuisma authored Nov 21, 2023
  
  ecca264d
- Merge branch 'enhance-deprecated-decorator' into 'master' · 7fdb54ca
  Ask Hjorth Larsen authored Nov 21, 2023
  7fdb54ca
- Remove mypy @deprecated tests · aa1d8248
  Ugo Nwosu authored Nov 21, 2023
  
  aa1d8248