pycrysfml v0.1.1 (#17)

* Switch to GitHub M1 and minor changes (#8) (#9)

* Switch to GitHub M1 and minor changes (#8)

* Switch from FlyCI M2 to GH M1

* Force numpy to be < 2

* Get the package version from pyproject.toml, not from scripts.toml

* Increase performance test median from 10% to 25%

* Try autodetecting python lib and site packages

* Fix python lib path for Windows

* Move ifport_lib definition from scripts.py to scripts.toml

* Clean up

* Update README.md

* Minor changes

* Update README.md

* Auto push benchmark results by GitHub Action for macOS + gfortran

* Auto push benchmark results by GitHub Action for macOS + gfortran

* Auto push benchmark results by GitHub Action for Windows + gfortran

* Auto push benchmark results by GitHub Action for Linux + ifort

* Auto push benchmark results by GitHub Action for Linux + gfortran

* Auto push benchmark results by GitHub Action for Windows + ifort

* Auto push benchmark results by GitHub Action for Linux + ifx

* pycrysfml v0.1.0 (#16)

* 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

* Add more platforms for the python package build

* Update readme

* Move __init__.py to src/

* Rename scripts to build

* Rename build.py/.toml into pybuild.py/.toml

* Remove ipynb checkpoints from saving to GIT

* Add how to use section to readme

* No need to convert np type array in pycrysfml

* Try using pkg-config --libs python3-embed on macos

---------

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

* try auto path

* Try copying Python

* Debug

* try adding custom rpaths

* Try setting DYLD_FALLBACK_LIBRARY_PATH

* More debug

* Change path to Python in __init__.py

* Add back all build matrices + build in release mode

* Clean up build script

* Add pyCFML benchmark tests

* Auto push pyCFML benchmark results by GitHub Action for Linux + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macOS + gfortran

* Auto push pyCFML benchmark results by GitHub Action for Linux + ifx

* Auto push pyCFML benchmark results by GitHub Action for Linux + ifort

* Auto push pyCFML benchmark results by GitHub Action for macOS + gfortran

* Auto push pyCFML benchmark results by GitHub Action for Windows + ifort

* Auto push pyCFML benchmark results by GitHub Action for Windows + gfortran

* Split main CI build script into debug and release

* Always run job 'test' in release build

* Fix benchmarking

* Auto push pyCFML benchmark results by GitHub Action for macOS + gfortran

* Auto push pyCFML benchmark results by GitHub Action for Windows + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macOS + gfortran

* Remove some debug code

* Add libmvec.so.1 to gfortran release build

* Auto push pyCFML benchmark results by GitHub Action for macos-14 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for ubuntu-24.04 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macos-12 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for windows-2022 + gfortran

* Add example

* Fix benchmarks

* Auto push pyCFML benchmark results by GitHub Action for ubuntu-24.04 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for ubuntu-24.04 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for ubuntu-24.04 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macos-12 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for windows-2022 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macos-12 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for windows-2022 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for windows-2022 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macos-14 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macos-14 + gfortran

* Auto push pyCFML benchmark results by GitHub Action for macos-12 + gfortran

* Update pybuild.toml

* Increase benchmark fail to > 50%

* Regenerate benchmark results [save benchmark results]

* Try to build and run CFML test programs on all platforms

* Fix build script

* Update readme [save benchmark results]

* Fix run_pycfml_functional_tests_with_benchmarks_save.sh [save benchmark results]

* Auto push pyCFML benchmarks : release-build-and-test : ubuntu-24.04 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : ubuntu-24.04 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : macos-14 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : ubuntu-24.04 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : macos-14 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : macos-12 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : windows-2022 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : windows-2022 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : macos-12 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : macos-14 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : windows-2022 : gfortran

* Auto push pyCFML benchmarks : release-build-and-test : macos-12 : gfortran

* Prepare for release 0.1.1

---------

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