CrysFML merge requestshttps://code.ill.fr/scientific-software/crysfml/-/merge_requests2022-05-03T15:54:37+02:00https://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)https://code.ill.fr/scientific-software/crysfml/-/merge_requests/25Eliminating CFML_GlobalDeps_Windows_intel64.f90 that is the same as...2022-02-14T11:20:14+01:00juan rodriguez-carvajalEliminating CFML_GlobalDeps_Windows_intel64.f90 that is the same as...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.
In principle the build of CrysFML with fpm is now completed.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.
In principle the build of CrysFML with fpm is now completed.https://code.ill.fr/scientific-software/crysfml/-/merge_requests/23Rebolini master patch 224962022-02-11T15:03:20+01:00Elisa ReboliniRebolini master patch 22496Removal of the CrysFML 2008 sources from this repoRemoval of the CrysFML 2008 sources from this repohttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/21Modifications for working with Fortran Package Manager. Elimination of unused...2022-02-07T23:22:58+01:00juan rodriguez-carvajalModifications for working with Fortran Package Manager. Elimination of unused...Modifications for working with Fortran Package Manager. Elimination of unused variables in many programs of the Program_Examples directory.Modifications for working with Fortran Package Manager. Elimination of unused variables in many programs of the Program_Examples directory.juan rodriguez-carvajaljuan rodriguez-carvajalhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/19fix opt flag issues for macosX2021-11-16T11:01:56+01:00Elisa Rebolinifix opt flag issues for macosXhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/18Feature python api build wheels2021-08-12T09:19:36+02:00Elisa ReboliniFeature python api build wheelshttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/17Feature - Python_api wheels2021-07-22T11:01:26+02:00Simon WardFeature - Python_api wheelsPython libraries are often distributed via pypi.org, where users are used to just typing `pip install xyz` to obtain a library. On pypi libraries are often packaged as `wheels`, which are archives with name specifiers which say what plat...Python libraries are often distributed via pypi.org, where users are used to just typing `pip install xyz` to obtain a library. On pypi libraries are often packaged as `wheels`, which are archives with name specifiers which say what platform/python version they are built for. For CFML to be more widely used, it is important that it is compatible with this install method. As it contains Fortran code, this has turned out to be non trivial.
This pull request introduces the `setup.py` file for python packaging and changes to Cmake to make it more universal. To build the library, simply call `python setup.py bdist_wheel`. Currently:
- On Linux, building can be performed on the users system, however the manylinux docker image and the script `Scripts/buildwheel.sh` should be considered as the resulting package is linux distribution agnostic. The resulting wheel does not depend on python 3.x version
- On OSX, The resulting wheel does not depend on python 3.x version but the python package `delocate` should be used to add the necessary libraries to the wheel.
- On Windows things are not as easy. A package has to be built for each python version and the python package `delvewheel` should be used to add the necessary libraries to the wheel.
Example wheels and workflow can be found at https://github.com/easyScience/CFML_builder/actions/runs/1054660703 (Available 90 days from 22/07/2021)Elisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/16Feature python api wyckoff2021-07-08T10:50:36+02:00Elisa ReboliniFeature python api wyckoffBinding for utility functions for the Wyckoff positionsBinding for utility functions for the Wyckoff positionsElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/15compil option to disable Qparallel2021-05-07T13:54:21+02:00Elisa Rebolinicompil option to disable QparallelCmake option to disable the Qparallel option in Windows Intel build -- Default is ONCmake option to disable the Qparallel option in Windows Intel build -- Default is ONhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/14Feature python api powder diffraction2021-05-07T11:13:23+02:00Elisa ReboliniFeature python api powder diffractionPython API for Atom, Cell, Space Group, Job_info, Reflections and Diffraction patterns.
Allows powder pattern simulation via a python interfacePython API for Atom, Cell, Space Group, Job_info, Reflections and Diffraction patterns.
Allows powder pattern simulation via a python interfaceElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/12update CMakeLists.txt for cmake version and Globaldeps2021-02-22T09:40:42+01:00Elisa Reboliniupdate CMakeLists.txt for cmake version and GlobaldepsElisa ReboliniElisa Rebolinihttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/11Fixing the sin_theta_over_lambda_max calculation2020-11-19T18:05:23+01:00Andrew SazonovFixing the sin_theta_over_lambda_max calculationhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/10Build updating ci sept 20202020-09-29T15:21:02+02:00Remi PerenonBuild updating ci sept 2020Small changes and debugs in CI scripts
Note that CrysFML is now built with gfortran version 10 on macOS, except for F2008 which remains not compatible with this versionSmall changes and debugs in CI scripts
Note that CrysFML is now built with gfortran version 10 on macOS, except for F2008 which remains not compatible with this versionRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/9Build add nexus file opening example2020-09-11T19:34:18+02:00Remi PerenonBuild add nexus file opening exampleIntegrate HDF5 reading procedures into CrysFML (CFML_ILL_Instrm_Data module)
CFML_HDF5 should be deleted laterIntegrate HDF5 reading procedures into CrysFML (CFML_ILL_Instrm_Data module)
CFML_HDF5 should be deleted laterRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/8Updating ifort and hdf on build servers2020-08-27T16:30:40+02:00Remi PerenonUpdating ifort and hdf on build serversModify CI configuration file since ifort compiler and hdf5 libraries have been updated on build serversModify CI configuration file since ifort compiler and hdf5 libraries have been updated on build serversRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/7Elisa adding cmake for program examples2020-06-27T16:19:48+02:00Elisa ReboliniElisa adding cmake for program examplesRemi PerenonRemi Perenonhttps://code.ill.fr/scientific-software/crysfml/-/merge_requests/6Build cmake for fortran 20082020-05-19T22:15:32+02:00Remi PerenonBuild cmake for fortran 2008Integration of CrysFML2008 into CI
- Upgraded cmake on Build servers to a recent version (3.17 is fine), older versions do not understand fully statements such as "Module Subroutine" and interprets "Subroutine" as the module name...
- Up...Integration of CrysFML2008 into CI
- Upgraded cmake on Build servers to a recent version (3.17 is fine), older versions do not understand fully statements such as "Module Subroutine" and interprets "Subroutine" as the module name...
- Upgraded gfortran on Build Servers. Version 5 cannot compile Fortran2008, version 7 can.
- CI pipelines have changed. Now, when you push, Fortran 2003 and Fortran 2008 are compiled with Intel and gfortran, on Linux and macOS and Windows (12 cases at all) in Debug mode. If everything compiles, Fortran 2003 and Fortran 2008 are compiled with Intel only, on Linux and macOS and Windows in Release mode (6 more cases).Remi PerenonRemi Perenon