GitLab

Changing script of some examples to force the use of CrysFML/ifort64 as directory where the library is installed

Correcting a bug in the new general subroutine for generating reflections for whatever setting of space groups.

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.

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.

Fix for ifort windows

See merge request !27

Adding a script for Windows to build all packages corresponding to the...

See merge request !26

Adding a script for Windows to build all packages corresponding to the different compilers and modes (debug/release)

Eliminating CFML_GlobalDeps_Windows_intel64.f90 that is the same as...

See merge request !25

Rebolini master patch 22496

See merge request !23

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.

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.

Modifications for working with Fortran Package Manager. Elimination of unused...

See merge request !21

Modifications for working with Fortran Package Manager. Elimination of unused variables in many programs of the Program_Examples directory.