The version 2.1 of Phagen is now used. Some updates in the
original code (bakup in phagen_scf_2.1_dp.f.orig file) have been
made to allow the making of the python extension.
Every changes are commented by a line begining by "CST"
The msspec/spec/fortran folder is totally different now. Most of the
fortran subroutines are in their own file and are located in different folders
The Makefile has been rewritten and can generate 3 libraries:
- one for Photoelectron Diffration in series expansion
- two for Eigen value calculation with matrix inversion and power method
The installation script does not try anymore to create a virtual environment.
A message at the begining recommends to the user to be in a virtual env. That way
it is possible to use virtualenv, conda, python - m venv or none of this to
create (or not) a virtual environment. It's up to the user.
The script is simpler and *should* be POSIX compliant
Files that have been modified in this commit:
- Makefile
- src/Makefile
- src/msspec/spec/fortran/Makefile
- src/msspec/phagen/fortran/Makefile
- src/install.sh
* Started port of the previous CI.bash
* Also fix bug in spec.f (stdout was closed so nothing appeared on screen
at the second call to libspec)
* Work on test suite
- utils to create clusters are tested
- PED calculator for polar and azimutal scans are tested
Sylvain Tricot