Feature - Python_api wheels

See merge request !17

Simon Ward authored Jul 22, 2021 and Elisa Rebolini committed Jul 22, 2021

Auto stash before merge of "feature-python_api-build_wheels" and "origin/feature-python_api-build_wheels"

Committing a change made by Nebil concerning the subroutine Get_Conventional_Cell (the type of lattice - mP, oI, ..- has been included.

Feature python api wyckoff

See merge request !16

compil option to disable Qparallel

See merge request !15

Changing the names of source files to have the same name as the corresponding module. Only those that depend on the compiler have not been changed (eg. CFML_GlobalDeps).

Feature python api powder diffraction

See merge request !14

Eliminating the sub-directory Program_Examples/CFML_Groups that has been moved to FullProf/Src in ProgCMFL, because it contains Fortran 2003-2008 instructions that are not in CrysFML. This directory will be superseded by the new library CrysFML08 as soon as it is operational.

getters for multiple phases + nref in reflection list + correct initialisation of job info for cif files

When bvel calculations are performed, the site energy for the mobile species is computed and the
energies are displayed in the bvs file.