Sylvain Tricot
c3ab5d5a07
Add the build doc target in Jenkins
2021-06-30 15:02:54 +02:00
Sylvain Tricot
4ec4335431
Update Dockerfile so that it uses latest Python.
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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.
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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.
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2021-04-02 08:44:58 +02:00
195d5fd72f
Add a module for multiprocessing.
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2021-04-01 18:37:19 +02:00
Sylvain Tricot
94ce7648d4
Upgrade Phagen to 2.2 and 2.3 versions
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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.
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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.
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* 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
a3706d84be
Update Makefile doc rule.
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2021-02-23 10:26:22 +01:00
Sylvain Tricot
1e6e561ba2
Remove deprecated requirements files
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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.
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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().
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Replaced by MenuItem.GetItemLabelText()
2021-02-22 19:02:31 +01:00
Sylvain Tricot
5d4e68a1a6
Change list formatting.
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2021-02-22 15:55:04 +01:00
Sylvain Tricot
7a64213a32
Change list formatting.
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2021-02-22 15:52:42 +01:00
Sylvain Tricot
a4c13d3bdb
Update the Readme file.
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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.
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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
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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.
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Callbacks for mouse events are "almost" working
in this commit.
2021-01-25 13:59:03 +01:00
7921f813c4
Add a Dockerfile.
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2021-01-22 17:32:12 +01:00
da92ce048f
Fix file permissions in frontend install target.
2021-01-22 17:31:46 +01:00
d7f004ebec
Changes on Makefile to be compatible with Docker.
2021-01-22 17:03:53 +01:00
527ad80b03
Simplify pip.freeze requirements file.
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2021-01-21 13:51:39 +01:00
72ba908be1
Improve python path and version checking.
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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
1db975233a
Small changes to Makefiles.
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2021-01-13 18:26:08 +01:00
Sylvain Tricot
b8876a7632
Improved install and devel targets in Makefile.
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2021-01-12 12:20:13 +01:00
Sylvain Tricot
19cd231b21
Begin portage of clusterviewer from Wx to Gtk3.
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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.
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2020-12-08 21:29:30 +01:00
Sylvain Tricot
82c555dd27
Add a devel target to the Makefile.
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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...
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2020-12-02 18:18:47 +01:00
Sylvain Tricot
3834f38aec
Add venv and sdist targets.
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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.
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epsi-builds/msspec_python3/pipeline/head This commit looks good
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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)
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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.
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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.
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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
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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
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2020-11-17 16:43:58 +01:00
Sylvain Tricot
1bd1c0a9ce
Small modification in the GUI.
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epsi-builds/msspec_python3/pipeline/head There was a failure building this commit
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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.
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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).
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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.
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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.
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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
sylvain tricot
sylvain tricot