Commit Graph

21 Commits

Author SHA1 Message Date
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 4a5f6f1161 Add Renormalization option in the python interface 2019-11-27 14:09:55 +01:00
Sylvain Tricot 13a43b0b70 Fix bug in memory management
the call to the run function in libspec cannot be done
with unzip the OrderedDict values. It creates memory address
confusion and the program is killed by the os with a message:
"Operating system error: Cannot allocate memory
 Allocation would exceed memory limit"

To fix, we shall call the run function with each argument well specified
between the parentheses.
2019-11-22 13:38:28 +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 3f2659780c Work on package creation. 2019-11-17 23:27:10 +01:00
Sylvain Tricot a3469c53df work on packaging 2019-11-16 00:38:17 +01:00
Sylvain Tricot 45034a44cd Update version 2019-11-15 16:51:07 +01:00
Sylvain Tricot ba80b3c88d work on CI set_version 2019-11-15 16:48:05 +01:00
Sylvain Tricot 189f60e1d8 iUpdate the license info 2019-11-15 16:24:12 +01:00
Sylvain Tricot 500d822c11 change bug in hooks/pre-commit 2019-11-15 16:15:15 +01:00
Sylvain Tricot 923f5580e8 Add version target in toplevel Makefile 2019-11-15 16:07:48 +01:00
Sylvain Tricot 85cc7d788a test hook again 2019-11-15 15:56:02 +01:00
Sylvain Tricot eee2516a02 Add new file hierarchy 2019-11-15 11:16:06 +01:00