- 29 Nov, 2022 1 commit
-
-
juan rodriguez-carvajal authored
Modifying the subroutine for reading magnetic CIFs files in order to cope with different orders of items in magnetic moment loops.
-
- 14 Nov, 2022 1 commit
-
-
juan rodriguez-carvajal authored
Adding a rapid evaluation of the Laue class giving the number of the space group and correcting a bug in the assignment of centre of symmetry when -1' exist in the type 3 Shubnikov group. The effect of this bug was affecting the scale factor for such groups in FullProf refinement without changing the refined magnetic structure.
-
- 28 Oct, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 30 Sep, 2022 1 commit
-
-
juan rodriguez-carvajal authored
Adding a statement to properly interpret the space group symbol of the form: "F d -3 m :2" in CIFs files.
-
- 21 Sep, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 27 May, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 12 May, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 10 May, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 28 Apr, 2022 3 commits
-
-
juan rodriguez-carvajal authored
Changing script of some examples to force the use of CrysFML/ifort64 as directory where the library is installed
-
-
juan rodriguez-carvajal authored
Correcting a bug in the new general subroutine for generating reflections for whatever setting of space groups.
-
- 27 Apr, 2022 3 commits
-
-
Elisa Rebolini authored
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
Changes in the calculation of structure factors. In the previous version the structure factor was given with respect to the minimal set of symmetry operators (excluding centre of symmetry and lattice centrings). Now the structure factors for all subroutines are given for a conventional unit cell. The calculation for centrosymmetric structures described in settings with origin other than the centre of symmetry is now correct.
-
- 22 Apr, 2022 1 commit
-
-
juan rodriguez-carvajal authored
Changes to complete the treatment of non-standard (but common!) settings of space groups. Correction of a bug in CFML_Reflections_Utilities.f90 that was outputting forbidden reflections in Shubnikov groups.
-
- 11 Apr, 2022 2 commits
-
-
Elisa Rebolini authored
Fix for ifort windows See merge request scientific-software/crysfml!27
-
Elisa Rebolini authored
-
- 31 Mar, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 15 Mar, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 21 Feb, 2022 1 commit
-
-
juan rodriguez-carvajal authored
Adding a script for Windows to build all packages corresponding to the... See merge request scientific-software/crysfml!26
-
- 20 Feb, 2022 1 commit
-
-
juan rodriguez-carvajal authored
Adding a script for Windows to build all packages corresponding to the different compilers and modes (debug/release)
-
- 19 Feb, 2022 2 commits
-
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
-
- 18 Feb, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 14 Feb, 2022 3 commits
-
-
juan rodriguez-carvajal authored
Eliminating CFML_GlobalDeps_Windows_intel64.f90 that is the same as... See merge request !25
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
-
- 13 Feb, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 11 Feb, 2022 9 commits
-
-
Elisa Rebolini authored
Rebolini master patch 22496 See merge request !23
-
Elisa Rebolini authored
-
Elisa Rebolini authored
-
Elisa Rebolini authored
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
-
juan rodriguez-carvajal authored
-
- 10 Feb, 2022 1 commit
-
-
juan rodriguez-carvajal authored
-
- 08 Feb, 2022 2 commits
-
-
juan rodriguez-carvajal authored
Reorganizing things for fpm. Now the different fpm.toml files are within the subdirectory toml and the script for building CrysFML copy the appropriate file to fpm.toml before building the library for console mode or Winteracter mode.
-
juan rodriguez-carvajal authored
Eliminating CFML_GlobalDeps_Windows_intel64.f90 that is the same as CFML_GlobalDeps_Windows_intel.f90, the corresponding part in crysfml_common.cmake has been modified.
-