epsi
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msspec_python3
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16 Commits

Author SHA1 Message Date
Sylvain Tricot 519c48c61f Add some compilation options to the Makefile. 
It is now possible to use an external lapack version. If using
directly the Makefile, use
   make pybinding USE_MKL=1 LINKER_FLAGS=-L$(MKLROOT) -lmkl_core -lmkl_intel_lp64 -lmkl_sequential
If using the install script, you can choose to edit each option of the compilation
 2020-03-11 17:02:42 +01:00
Sylvain Tricot 4b63973c9f Add wxPython dependency check in install program. 2020-03-02 14:57:08 +01:00
Sylvain Tricot b698eb7cfe Fix bug in install script for the gfortran version 
add "|cut -d. -f1" to keep only the major version number
 2019-11-29 15:33:45 +01:00
Sylvain Tricot 9296509f7b Work on installation script. 
Change gfortran min version to 6.0 to see if this works in Jenkins
 2019-11-29 15:27:14 +01:00
Sylvain Tricot 9d76465b11 Resolve install.sh confict with previous commit 2019-11-28 18:44:39 +01:00
Sylvain Tricot ad52398853 Merge branch 'master' of https://git.ipr.univ-rennes1.fr/epsi/msspec_python3 2019-11-28 18:43:33 +01:00
Sylvain Tricot 4eceb1bf26 Simplify the install process. 
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
 2019-11-28 18:35:37 +01:00
Kevin Dunseath 1e67616733 Changes to src/install.sh to allow installation under Mac OSX 
In phagen_scf.f, subroutine atom_sub: changed dimensions of r_hs, rho0_hs to be assumed size arrays
 2019-11-27 16:03:49 +01:00
Sylvain Tricot 59c43395c2 Work on install script 2019-11-21 17:09:19 +01:00
Sylvain Tricot 4807474889 Work on continuous integration 
* 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
 2019-11-20 18:14:00 +01:00
Sylvain Tricot d167bd9f75 Add a help message for options in install.sh 2019-11-19 14:07:57 +01:00
Sylvain Tricot a1fe98b7a3 Add a Jenkinsfile for continuous integration 2019-11-19 13:20:48 +01:00
Sylvain Tricot 42a327501e Work on install script 
Add support for user local install
Add support for already existing venv
 2019-11-19 00:38:08 +01:00
Sylvain Tricot 51afffd97b Work on install script 2019-11-18 17:33:32 +01:00
Sylvain Tricot a3469c53df work on packaging 2019-11-16 00:38:17 +01:00
Sylvain Tricot eee2516a02 Add new file hierarchy 2019-11-15 11:16:06 +01:00