CrysFML merge requestshttps://code.ill.fr/scientific-software/crysfml/-/merge_requests2024-02-12T12:51:47+01:00https://code.ill.fr/scientific-software/crysfml/-/merge_requests/45Changes in some scripts for compiling with fpm and ifx+winteracter....2024-02-12T12:51:47+01:00juan rodriguez-carvajalChanges in some scripts for compiling with fpm and ifx+winteracter....Changes in some scripts for compiling with fpm and ifx+winteracter. Introduction of the subroutine get_moment_ctr_Wigner (in CFML_IO_Formats.f90) for correcting the cases in which non-standard settings of the MSG have a multiple cell of ...Changes in some scripts for compiling with fpm and ifx+winteracter. Introduction of the subroutine get_moment_ctr_Wigner (in CFML_IO_Formats.f90) for correcting the cases in which non-standard settings of the MSG have a multiple cell of the hexagonal paramagnetic groups.juan rodriguez-carvajaljuan rodriguez-carvajalhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/44Correcting the reading of a buffer file containing a set of diffraction...2023-11-24T02:51:06+01:00juan rodriguez-carvajalCorrecting the reading of a buffer file containing a set of diffraction...Correcting the reading of a buffer file containing a set of diffraction patterns coming from ISIS format.Correcting the reading of a buffer file containing a set of diffraction patterns coming from ISIS format.https://code.ill.fr/scientific-software/crysfml/-/merge_requests/43Merging JGP into testing-fpm2023-11-23T06:43:34+01:00juan rodriguez-carvajalMerging JGP into testing-fpmhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/42Merging Master into jrc_branch2023-11-23T04:28:36+01:00juan rodriguez-carvajalMerging Master into jrc_branchhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/41Testing fpm2023-09-21T20:04:07+02:00juan rodriguez-carvajalTesting fpmExtension of the reading of mCIF filesExtension of the reading of mCIF fileshttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/40Small change ins simulated annealing module2023-04-27T16:24:26+02:00juan rodriguez-carvajalSmall change ins simulated annealing moduleSmall change ins simulated annealing moduleSmall change ins simulated annealing modulehttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/39Correct ifort compiler2023-04-24T13:29:55+02:00Elisa ReboliniCorrect ifort compilerhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/38Update ifort path on macos build server2023-03-23T15:36:34+01:00Elisa ReboliniUpdate ifort path on macos build serverAfter the update of the macos buildserver, the oneapi intel compiler was installed instead of the 2019 ifort compilers.
The set up script needs to be sourced from the yamlAfter the update of the macos buildserver, the oneapi intel compiler was installed instead of the 2019 ifort compilers.
The set up script needs to be sourced from the yamlElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/37Modifying the subroutine for reading magnetic CIFs files in order to cope wit...2022-11-30T00:00:45+01:00juan rodriguez-carvajalModifying the subroutine for reading magnetic CIFs files in order to cope with...Modifying the subroutine for reading magnetic CIFs files in order to cope with different orders of items in magnetic moment loops.Modifying the subroutine for reading magnetic CIFs files in order to cope with different orders of items in magnetic moment loops.https://code.ill.fr/scientific-software/crysfml/-/merge_requests/36Adding a rapid evaluation of the Laue class giving the number of the space...2022-11-16T23:22:16+01:00juan rodriguez-carvajalAdding a rapid evaluation of the Laue class giving the number of the space...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 fa...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.https://code.ill.fr/scientific-software/crysfml/-/merge_requests/35Adding a statement to properly interpret the space group symbol of the form:...2022-10-08T10:53:15+02:00juan rodriguez-carvajalAdding a statement to properly interpret the space group symbol of the form:...Adding a statement to properly interpret the space group symbol of the form: "F d -3 m :2" in CIFs files.Adding a statement to properly interpret the space group symbol of the form: "F d -3 m :2" in CIFs files.juan rodriguez-carvajaljuan rodriguez-carvajalhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/34Testing fpm2022-09-28T14:43:58+02:00juan rodriguez-carvajalTesting fpmMaking the correction of a bug in generating reflections for some Shubnikov groupsMaking the correction of a bug in generating reflections for some Shubnikov groupshttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/33Release python api 0.0.32022-07-06T16:08:53+02:00Elisa ReboliniRelease python api 0.0.3Elisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/32API 0.0.32022-05-10T12:31:10+02:00Elisa ReboliniAPI 0.0.3Bugfix:
- Pattern type set properly to NEUTRON or XRAY from Job_Info
Features:
- Setter for Pattern type
- Setter for lambda ratioBugfix:
- Pattern type set properly to NEUTRON or XRAY from Job_Info
Features:
- Setter for Pattern type
- Setter for lambda ratioElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/31fix globaldeps_windows2022-05-04T15:20:57+02:00Elisa Rebolinifix globaldeps_windowsElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/30reintroduce missing file GlobalDeps for windows GNU2022-05-04T15:04:41+02:00Elisa Rebolinireintroduce missing file GlobalDeps for windows GNUElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/29Update of the Python API for pre-release2022-05-03T15:54:37+02:00Elisa ReboliniUpdate of the Python API for pre-releaseElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/28Changes to complete the treatment of non-standard (but common!) settings of...2022-04-28T15:40:07+02:00juan rodriguez-carvajalChanges to complete the treatment of non-standard (but common!) settings of...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.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.https://code.ill.fr/scientific-software/crysfml/-/merge_requests/27Fix for ifort windows2022-04-11T16:06:51+02:00Elisa ReboliniFix for ifort windowsupdate the compiler path for the windows build serverupdate the compiler path for the windows build serverElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/26Adding a script for Windows to build all packages corresponding to the...2022-02-21T00:45:06+01:00juan rodriguez-carvajalAdding a script for Windows to build all packages corresponding to the...Adding a script for Windows to build all packages corresponding to the different compilers and modes (debug/release)Adding a script for Windows to build all packages corresponding to the different compilers and modes (debug/release)