pycrysfml v0.1.0 (#14)

* Try new implementation of pycfml

* Add CFML_Utilities module

* Add building pycfml so

* Some debugging

* Add missing CFML_Wraps_Utils

* Clean up

* Trigger new backend

* Add missing Wraps_Atoms

* Add 'Download PYCFML repository' step

* Temporarily keep only ubuntu-22.04 + ifort

* More dedug

* Update unit tests to follow new api syntax

* Add py api files to pycfml dist

* Restructure CI script

* Switch to the new structure of CrysFML2008

* debug pycfml unit tests

* Add change_runpath_for_built_pycfml

* debug

* Debug pycfml import

* More debug

* More debug

* Try windows CI

* Temporarily disable parallel builds

* Try link *.obj

* New template for building pycfml shared object

* Add 'Math_In_Limits' to the CrysFML build

* add macos and clean up

* Temporarily disable macos CI

* Clean up

* Add missing CFML modules

* Disable some problematic modules

* Refactor build scripts

* rename package from pyproject08 to pyproject

* add change_runpath_for_built_pycfml

* Refactoring

* Rename pycrysfml08 to pycrysfml in tests

* Add build CFML test programs

* Add run CFML test programs

* Fix CFML functional tests

* debug

* Capitalize test dirs

* Clean up

* Follow update in CrysFML2008

* Update PythonAPI folder name

* Try uv to install python deps

* Remove uv

* Colorize terminal output

* Update scripts.py

* fix colors

* Debug color

* Add flag to enable backslash escapes

* Add all platforms

* Try on ubuntu only

* Fix build pycfml lib cmd

* Try ubuntu only

* Change build pycfml cmd back

* Enable all platforms

* Add Wraps_Utilities.f90

* emporary disable due to error when building pycfml shared object

* Try calculating diffraction pattern

* Fix macos rpath change script

* Add more debug

* Update pycfml import debug

* Try macos 12 + ifort build combination

* Modify __init__.py

* Suppress the error message when copying files

* Enable macos-12 + ifort

* Fix suppress the error message command

* Add pycrysfml unit tests

* Allow parallel builds

* Fix python wheel name on macos

* Add examples, issues, extend tests

* Fix python package name on macos

* Fix powder pattern from json tests

* Update examples and issues

* Licensing (#11)

* Updating Licence to comply with ILL rules

* Updating Licence Classifier

* Updating Licence Classifier

* Revert name to Pycrysfml08

---------

Co-authored-by: Elisa Rebolini <rebolini@ill.fr>

* Update project description

* Upload python wheel to GH releases

* Add new step to publish python wheels

* Fix required python version to be >= 3.9

* Add CI build on pull_request

* Switch from tomllib to toml to support python <3.11

* Add missing toml lib

* Remove python 3.9 from build matrix

* Minor fixes

* Do not suppress error messages

* Update rpath delete template to follow gcc bump from 13.2.0 to 13.3.0

* Clean up

* Fix rpaths

* Update readme

---------

Co-authored-by: Elisa Rebolini <rebolini@ill.fr>

.gitignore

@@ -6,11 +6,20 @@ __pycache__
 build
 *.spec
 
+# PyCharm
+.idea
+
 # macOS
 .DS_Store
 
-# Misc
+# Build
 .venv
-.benchmarks/local
 crysfml*
 pycrysfml*
+build
+dist
+repo
+scripts
+
+# Misc
+.benchmarks/local

COPYING.lesser

@@ -0,0 +1,165 @@
+                   GNU LESSER GENERAL PUBLIC LICENSE
+                       Version 3, 29 June 2007
+
+ Copyright (C) 2007 Free Software Foundation, Inc. <https://fsf.org/>
+ Everyone is permitted to copy and distribute verbatim copies
+ of this license document, but changing it is not allowed.
+
+
+  This version of the GNU Lesser General Public License incorporates
+the terms and conditions of version 3 of the GNU General Public
+License, supplemented by the additional permissions listed below.
+
+  0. Additional Definitions.
+
+  As used herein, "this License" refers to version 3 of the GNU Lesser
+General Public License, and the "GNU GPL" refers to version 3 of the GNU
+General Public License.
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+other than an Application or a Combined Work as defined below.
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LICENSE

@@ -1,19 +1,28 @@
-Copyright (c) 2018 The Python Packaging Authority
+----------------------------------------------------
+Crystallographic Fortran Modules Library (CrysFML08)
+----------------------------------------------------
 
-Permission is hereby granted, free of charge, to any person obtaining a copy
-of this software and associated documentation files (the "Software"), to deal
-in the Software without restriction, including without limitation the rights
-to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
-copies of the Software, and to permit persons to whom the Software is
-furnished to do so, subject to the following conditions:
+The CrysFML08 project is distributed under LGPL. In agreement with the
+Intergovernmental Convention of the ILL, this software cannot be used
+in military applications.
 
-The above copyright notice and this permission notice shall be included in all
-copies or substantial portions of the Software.
+Copyright (C) 2019-2020  Institut Laue-Langevin (ILL), Grenoble, FRANCE
+                         Universidad de La Laguna (ULL), Tenerife, SPAIN
+                         Laboratoire Leon Brillouin(LLB), Saclay, FRANCE
 
-THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
-IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
-FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
-AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
-LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
-OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
-SOFTWARE.
+Authors: Juan Rodriguez-Carvajal (ILL)
+         Javier Gonzalez-Platas  (ULL)
+         Nebil Ayape Katcho      (ILL) 
+
+This library is free software; you can redistribute it and/or
+modify it under the terms of the GNU Lesser General Public
+License as published by the Free Software Foundation; either
+version 3.0 of the License, or (at your option) any later version.
+
+This library is distributed in the hope that it will be useful,
+but WITHOUT ANY WARRANTY; without even the implied warranty of
+MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU
+Lesser General Public License for more details.
+
+You should have received a copy of the GNU Lesser General Public
+License along with this library; if not, see <http://www.gnu.org/licenses/>.