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131 Commits

Author SHA1 Message Date
Sylvain Tricot 4ec4335431 Update Dockerfile so that it uses latest Python.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
Simplify the remaining of the file and make it buildable on Windows10
 2021-06-27 21:42:22 +02:00
Sylvain Tricot 1899020178 Small changes in looper.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-06-24 09:13:47 +02:00
Sylvain Tricot 605f3fda0e Increased the max number of atoms in phagen. 2021-06-24 09:12:25 +02:00
Sylvain Tricot 640746a81f cutoff_factor is now a public parameter.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-04-02 08:44:58 +02:00
sylvain tricot 195d5fd72f Add a module for multiprocessing.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-04-01 18:37:19 +02:00
Sylvain Tricot 94ce7648d4 Upgrade Phagen to 2.2 and 2.3 versions
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
Thos versions fix a bug in the routine that find zeros
of the wavefunction
 2021-03-22 08:39:48 +01:00
Sylvain Tricot 8129fdd8d1 Fix minor bug in clean target. 
The VERSION file could not be removed if it was not
found. Deletion is now forced with "-f" option.
 2021-03-22 08:36:26 +01:00
Sylvain Tricot 909b5dd7f3 Update gitignore.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
* Remove lines dealing with scons
* Add a tests/private folder to store local tests without showing
  files in git status
 2021-03-04 11:01:54 +01:00
sylvain tricot a3706d84be Update Makefile doc rule.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-02-23 10:26:22 +01:00
Sylvain Tricot 1e6e561ba2 Remove deprecated requirements files
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-02-22 20:28:57 +01:00
Sylvain Tricot 299518f194 Add rule to Makefile to build wxPython 2021-02-22 20:28:13 +01:00
Sylvain Tricot 979947a013 Fix bug in atom_types. 
The atom_types were not correctly set because the Potential
object instanciation was done after the cluster creation!
This is an issue.
 2021-02-22 20:22:58 +01:00
Sylvain Tricot a62f78f2a7 Fix use of deprecated MenuItem.GetText(). 
Replaced by MenuItem.GetItemLabelText()
 2021-02-22 19:02:31 +01:00
Sylvain Tricot 5d4e68a1a6 Change list formatting.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-02-22 15:55:04 +01:00
Sylvain Tricot 7a64213a32 Change list formatting.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-02-22 15:52:42 +01:00
Sylvain Tricot a4c13d3bdb Update the Readme file.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
I updated the information in the Readme file to provide
detailed steps to build msspec with GNU make.
 2021-02-22 15:49:57 +01:00
Sylvain Tricot ebb450024b Update msspec against its dependencies.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
MsSpec is now compatible with latest version of WX, of numpy,
scipy, matplotlib...
 2021-02-19 08:22:47 +01:00
Sylvain Tricot 4096a5f738 Merge branch 'devel' of vmgit.ipr.univ-rennes1.fr:epsi/msspec_python3 into devel
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-01-25 14:03:02 +01:00
Sylvain Tricot 052cf749cf Clusterviewer with WXWidgets is renamed 2021-01-25 14:01:34 +01:00
Sylvain Tricot f70b1af2f3 Continue with wx->gtk portage. 
Callbacks for mouse events are "almost" working
in this commit.
 2021-01-25 13:59:03 +01:00
sylvain tricot 7921f813c4 Add a Dockerfile.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-01-22 17:32:12 +01:00
sylvain tricot da92ce048f Fix file permissions in frontend install target. 2021-01-22 17:31:46 +01:00
sylvain tricot d7f004ebec Changes on Makefile to be compatible with Docker. 2021-01-22 17:03:53 +01:00
sylvain tricot 527ad80b03 Simplify pip.freeze requirements file.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-01-21 13:51:39 +01:00
sylvain tricot 72ba908be1 Improve python path and version checking.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
In the top Makefile, the Python path and version are first checked
before going any further. This is now done in a more cleaner way
by looking at the "sys.version_info variable"
 2021-01-21 11:12:24 +01:00
sylvain tricot 1db975233a Small changes to Makefiles.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-01-13 18:26:08 +01:00
Sylvain Tricot b8876a7632 Improved install and devel targets in Makefile.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-01-12 12:20:13 +01:00
Sylvain Tricot 19cd231b21 Begin portage of clusterviewer from Wx to Gtk3.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
For the moment changes are in the Python file named
clusterviewer_gi.py.
 2020-12-15 16:12:40 +01:00
Sylvain Tricot 8eaf76629d start porting the code from WX to GTK3.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2020-12-08 21:29:30 +01:00
Sylvain Tricot 82c555dd27 Add a devel target to the Makefile. 
The "devel" target is used to install msspec in developpment mode,
ie along with a clone of the git repo.
 2020-12-08 21:28:22 +01:00
Sylvain Tricot d4ed926e55 Work on Makefiles to make install easier...
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2020-12-02 18:18:47 +01:00
Sylvain Tricot 3834f38aec Add venv and sdist targets.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2020-12-02 08:49:59 +01:00
Sylvain Tricot e801582beb Fix missing dependencies in EIG Makefiles 2020-12-02 08:49:06 +01:00
Sylvain Tricot 70eef0af8a Trying to fix NaN for lmax > 30.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
It is impossible to compute the crosssection if LMAX > 30.
This is due to a lack of precision in the djmn.f subroutine which
is written in simple precision. This commit is a first step to promote
this subroutine and all its dependensices to doucle precision.
 2020-12-01 11:13:24 +01:00
Sylvain Tricot 50219b9f45 Work on topmost Makefile (unittests and install targets)
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
Just began to rewrite the topmost Makefile which will provide
targets for:
  * runing the tests
  * creating the Python venv
  * building and installing the code
  * building the manual and the website

Makefiles in subfolder were also upgraded to fix some issues in
target filenames.
 2020-11-30 16:39:29 +01:00
Sylvain Tricot d7b6ca5b84 Change the reading format for the tl.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2020-11-26 09:52:14 +01:00
Sylvain Tricot b8047274ed Fix the 'Below is the bug' bug in Phagen 2020-11-26 09:50:57 +01:00
Sylvain Tricot 13593b8870 Revert back to GNU Make for building.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
Makefiles are easier to maintain, I eventually prefer using GNU Make
instead of scons. SConstruct files will be removed when makefiles will
be ready in a future commit.
 2020-11-24 09:57:35 +01:00
Sylvain Tricot 2dec004b0d Updated Jenkinsfile
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2020-11-17 16:46:26 +01:00
Sylvain Tricot 7cdbb6645a Updated Jenkinsfile
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2020-11-17 16:43:58 +01:00
Sylvain Tricot 1bd1c0a9ce Small modification in the GUI.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
The automatic resizing is not working very well in WXPython along with
matplotlib with the WxAgg backend. It is an attempt to improve this but
does not change anything unfortunately. This is a problem of WX + mpl.
 2020-11-09 14:24:08 +01:00
Sylvain Tricot fac18395c4 Print more path information. 
When setting calc.spec_parameters.iprint=3, Spec prints out a huge
amount of information about path taken into account using the series
expansion algorithm.
 2020-11-09 14:19:36 +01:00
Sylvain Tricot 46d7290b0f Tiny change: added a debug log line 2020-11-09 14:16:39 +01:00
Sylvain Tricot 0ee6c2d791 Fix bug in spec (files not closed). 
Some files were not closed in spec at the end of the program. This
caused some troubles in runing the phagen-spec cycle several times.

A function (CLOSE_ALL_FILES) was added in misc.f to force opened
units in the range [7,200] to be closed before exiting the main
subroutine.
 2020-09-28 15:09:47 +02:00
Sylvain Tricot cd3fb05932 Add R-Factor support. 
The Curve comparison is possible through R-Factor analysis.
Further comparison like shape analysis, similarity index... will
be included later.

Data export is now possible through the gui menu or as a method of
the Data object.
 2020-07-22 18:32:15 +02:00
Sylvain Tricot 3a20719d19 Fix axes graphical bug in clusterviewer. 
X, Y, Z axes were not in the right-hand orientation and the
Z-stack for drawing axes was not updated resulting in strange
graphical output (axis could "jump" over another instead of being
drawn behind)
 2020-07-22 14:09:51 +02:00
Sylvain Tricot 54fc166eb4 Small changes in the SPRKKR STO.py example. 2020-07-09 10:56:59 +02:00
Sylvain Tricot 8e49d87a5a ignore VERSION file generated at compilation time 2020-07-07 17:36:39 +02:00
Sylvain Tricot 1bd26b3108 Add STO example in the tests folder 2020-07-07 17:36:06 +02:00
Sylvain Tricot 8e79e90fb5 Add multielement support for SPRKKR potential 2020-07-07 17:27:26 +02:00