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170 Commits

Author SHA1 Message Date
Sylvain Tricot 75784d4c01 Merge branch 'devel'
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-09-24 16:36:53 +02:00
Sylvain Tricot 58194a38dd Updated CI Jenkinsfile.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-09-24 16:34:13 +02:00
Sylvain Tricot 85d8936f8e Merge branch 'master' of https://git.ipr.univ-rennes1.fr/epsi/msspec_python3 2021-09-24 16:32:33 +02:00
Sylvain Tricot 419c55b744 Removed pdf building of the documentation.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
For the moment, the building of the pdf from the
website is deactivated. It may be activated again
in future commits.
 2021-09-24 16:14:50 +02:00
Sylvain Tricot b011e4348c Updated documentation and tutorials. 
Download and install section contains now information about
how to install MsSpec using Docker.
Tutorials have been updated a bit.
 2021-09-24 16:13:14 +02:00
Sylvain Tricot 08c6ea7a34 Updated installation instructions. 
The README.md file contains now more information on how to
install MsSpec (compilation and Python package) either in
standard or devel mode.
 2021-09-24 16:04:34 +02:00
Sylvain Tricot 8c04b700f1 Added Windows Docker frontend files. 
The Powershell script (*.ps1) equivalent to the Linux Bash script is
used under Windows as a frontend to the Docker image of MsSpec.
It is converted to an *.exe file (msspec.exe) which is installed
by the setup program (msspec_setup.exe) created by Inno Setup using
the *.iss scripts. The end user will just download the msspec_setup.exe
file.
 2021-09-24 15:39:05 +02:00
Sylvain Tricot 928771ac4e Changed mode of msspec docker frontend. 2021-09-23 16:55:16 +02:00
Sylvain Tricot 13f0001dde Change how pip is installed in Makefile 
Previously, the ensurepip method was used
but it is not working as expected in some
Python distributions were it is not included.
Falling back to the bootstraping get-pip.py is
safer.
 2021-09-23 16:53:02 +02:00
Sylvain Tricot dfa693dfb6 Change the "uninstall" option name to "-u"
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
The script for dockerized MsSpec could be uninstalled
with the "msspec uninstall" command whereas it is
"msspec -u" for the non containered version. It is
now "-u" for both scripts.
 2021-09-22 14:29:59 +02:00
Sylvain Tricot 34d0e720f5 Add the frontend to the linux dockerized MsSpec.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
This script is the frontend of the dockerized MsSpec
for Linux. The user has just to download it, make it
executable and place it in the $PATH to run MsSpec.
 2021-09-21 17:52:10 +02:00
Sylvain Tricot a57b8d138b Fix bug in "msspec -p" command.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
When using python options (like "-c" for example), all
arguments from the command line were not passed to the
launch_script function because of missing double quotes
around the $@ array.
 2021-09-20 11:17:26 +02:00
Sylvain Tricot 230340b1fd Work on docker support.
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
pip was not the default script in the virtualenv in the docker image (pip3 was).
So we had to use "ensurepip" as recommended by the pip team.

The Dockerfile was a bit simplified.
 2021-09-17 11:55:23 +02:00
Sylvain Tricot 4b23806482 Specify gfortran executables for f2py3
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-07-21 23:06:41 +02:00
Sylvain Tricot df5c0de8b7 Fix bug, the rank was not set properly 2021-07-21 23:06:12 +02:00
Sylvain Tricot 391c4629a7 Split wx target to avoid compiling two times 2021-07-21 23:05:34 +02:00
Sylvain Tricot 0e04dd4a75 Remove config of logging in looper
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
Because it overriveded the global logging level...
 2021-07-21 10:45:34 +02:00
Sylvain Tricot 74f970e7dd Add pandas to the list
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-07-20 16:48:29 +02:00
Sylvain Tricot 3743cb8d17 Changed return values of Looper.run 
Instead of returning a panda dataframe, return both a list
of [x0, y0, x1, y1,...] values for all the calculations and the
corresponding dict of parameters
 2021-07-20 16:45:37 +02:00
Sylvain Tricot c2b9e9a572 Changed installation instructions. 2021-07-20 16:42:46 +02:00
Sylvain Tricot 7ebd1d25e2 Work on documentation:installation section
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-07-05 17:50:49 +02:00
Sylvain Tricot d520405a73 Concatenated the last RUN in a single one.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-07-02 18:21:10 +02:00
Sylvain Tricot ac3b0a2ad5 Remove coverage report page for the moment.
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-06-30 17:08:43 +02:00
Sylvain Tricot c9f4236cb1 Remove tutorial pages for Les Houches
epsi-builds/msspec_python3/pipeline/head This commit looks good Details 
The index.rst has been renamed to index.rst.hidden to
hide the tutorials section from the website for les Houches school.
A warning message has been added at the top of the downlod section
to tell that this page is deprecated.
 2021-06-30 16:42:28 +02:00
Sylvain Tricot 36fdfd6f93 work on Jenkinsfile 2021-06-30 16:28:10 +02:00
Sylvain Tricot c9243362cd work on Jenkinsfile
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-06-30 16:18:47 +02:00
Sylvain Tricot 6a449eec75 work on Jenkinsfile
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-06-30 16:12:48 +02:00
Sylvain Tricot 72d932f1e9 work on Jenkinsfile
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-06-30 15:34:34 +02:00
Sylvain Tricot 2784227bd3 Added the build code target
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-06-30 15:31:55 +02:00
Sylvain Tricot a33a42e9db Fix bug in build doc target
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details 
There was no closing single quote
 2021-06-30 15:25:14 +02:00
Sylvain Tricot 16a550ee26 Changes the build doc target
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-06-30 15:21:29 +02:00
Sylvain Tricot de85a3f0c7 Merge branch 'devel' of https://git.ipr.univ-rennes1.fr/epsi/msspec_python3 into devel
epsi-builds/msspec_python3/pipeline/head There was a failure building this commit Details
2021-06-30 15:04:08 +02:00
Sylvain Tricot c3ab5d5a07 Add the build doc target in Jenkins 2021-06-30 15:02:54 +02:00
Sylvain Tricot 70f0433bf6 Small changes on DockerFile
epsi-builds/msspec_python3/pipeline/head This commit looks good Details
2021-06-30 12:44:06 +02:00
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