Commits · bugfix-python_api-atom_typedef · Scientific Software / CrysFML · GitLab

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Jul 08, 2021
- add function to update multiplicity and ADP when reading from a CIF string array · 28c531c5
  Elisa Rebolini authored 3 years ago
  
  28c531c5
- cartesion vectors from k + betas from biso · 7a395d9c
  Elisa Rebolini authored 3 years ago
  
  7a395d9c
- add moment and formal charge to Atom.__str__ · 1e632ed9
  Elisa Rebolini authored 3 years ago
  
  1e632ed9
- Merge branch 'feature-python_api-wyckoff' into 'master' · ee90aebd
  Elisa Rebolini authored 3 years ago
  ee90aebd
Jul 06, 2021
- Commit a pptx file · 27636343
  juan rodriguez-carvajal authored 3 years ago
  
  27636343
Jul 05, 2021
- fix get_Job_info from stringarray · 4be5a967
  Elisa Rebolini authored 3 years ago
  
  4be5a967
- Python_API for site occupancy and printing of reflection list · 844270e8
  Elisa Rebolini authored 3 years ago
  
  844270e8
- Python_API for multiplicity pos + fix CMake for macOS · 10f89fab
  Elisa Rebolini authored 3 years ago
  
  10f89fab
May 13, 2021
- Merge remote-tracking branch 'remotes/origin/Angel' · 8924b41c
  Javier Gonzalez-Platas authored 4 years ago
  
  8924b41c
- changes to iuse for HP Eos · 3bbcb58c
  Ross JOHN ANGEL authored 4 years ago
  
  3bbcb58c
May 08, 2021
- Updating bat script for ifort compilation · 5dbe47fd
  Javier Gonzalez-Platas authored 4 years ago
  
  5dbe47fd
- Reformating procedures in EisPack (cosmetic) · 8047604a
  Javier Gonzalez-Platas authored 4 years ago
  
  8047604a
May 07, 2021
- Eliminating some unused variables in Program_Examples/PowderPattern/*.f90 files · 5842b319
  juan rodriguez-carvajal authored 4 years ago
  
  5842b319
- Completing the change of names of source files and cmake scripts. · 5103041a
  juan rodriguez-carvajal authored 4 years ago
  
  5103041a
- Merge branch 'master' of https://code.ill.fr/scientific-software/crysfml · b96e357e
  juan rodriguez-carvajal authored 4 years ago
  
  b96e357e
- Updating cmake scripts for compiling CrysFML with new names of source files. · 74e6a0f6
  juan rodriguez-carvajal authored 4 years ago
  
  74e6a0f6
- Merge branch 'build-qparallel-compiloption' into 'master' · 6df2840a
  Elisa Rebolini authored 4 years ago
  6df2840a
- Changing the names of source files to have the same name as the corresponding... · 79460a9f
  juan rodriguez-carvajal authored 4 years ago
  79460a9f
- compil option to disable Qparallel · f1b7df14
  Elisa Rebolini authored 4 years ago
  
  f1b7df14
- Merge branch 'feature-python_api-powder_diffraction' into 'master' · 5474b483
  Elisa Rebolini authored 4 years ago
  5474b483
- Merge branch 'master' into feature-python_api-powder_diffraction · 6b5c0c2c
  Elisa Rebolini authored 4 years ago
  
  6b5c0c2c
May 06, 2021
- reversion of changes to HP thermal pressure eos in cfml_eos · a6c331f5
  Ross JOHN ANGEL authored 4 years ago
  
  a6c331f5
May 01, 2021
- Still eliminating unused variables · 8e1404bc
  juan rodriguez-carvajal authored 4 years ago
  
  8e1404bc
- Eliminating unused variables in CFML_Conf_Calc.f90 · 907b9164
  juan rodriguez-carvajal authored 4 years ago
  
  907b9164
- Eliminating the sub-directory Program_Examples/CFML_Groups that has been moved... · 898ef4ee
  juan rodriguez-carvajal authored 4 years ago
  898ef4ee
Apr 30, 2021
- Adding a comment in CFML_Conf_Calc.f90 · 88d2c66f
  juan rodriguez-carvajal authored 4 years ago
  
  88d2c66f
- Eliminating a comment in Bond_Str.f90 · 427f0b30
  juan rodriguez-carvajal authored 4 years ago
  
  427f0b30
Apr 29, 2021
- correct type in nref in reflection list · f2451217
  Elisa Rebolini authored 4 years ago
  
  f2451217
- correct type in nref in reflection list · fb3fa3ad
  Elisa Rebolini authored 4 years ago
  
  fb3fa3ad
- getters for multiple phases + nref in reflection list + correct initialisation... · c5911187
  Elisa Rebolini authored 4 years ago
  c5911187
Apr 28, 2021
- Merge branch 'feature-python_api-jobinfo_type' into feature-python_api-powder_diffraction · c14c0025
  Elisa Rebolini authored 4 years ago
  
  c14c0025
- Merge branch 'master' into feature-python_api-powder_diffraction · 04eb182d
  Elisa Rebolini authored 4 years ago
  
  04eb182d
- binding reflection_list getitem · 06e9b25f
  Elisa Rebolini authored 4 years ago
  
  06e9b25f
Apr 27, 2021
- binding for reflection type -- getters · aa72aa60
  Elisa Rebolini authored 4 years ago
  
  aa72aa60
- Calculation of the site energy. · a93f95df
  nebil a. katcho authored 4 years ago
  a93f95df
- add background to ycalc · 92a012de
  Elisa Rebolini authored 4 years ago
  
  92a012de
Apr 25, 2021
- Completing the change made by Ross last time in CFML_Cryst_Types.f90. Changes... · 81dffee7
  juan rodriguez-carvajal authored 4 years ago
  81dffee7
- fix setter for y resolution · f6816f39
  Elisa Rebolini authored 4 years ago
  
  f6816f39
Apr 23, 2021
- setters for all resolution parameters · b6c3d77d
  Elisa Rebolini authored 4 years ago
  
  b6c3d77d
- UVWXY setters and getters · 709c61da
  Elisa Rebolini authored 4 years ago
  
  709c61da