Update readme

.github/workflows/main.yml

@@ -82,7 +82,7 @@ jobs:
         shell: bash
         run: scripts/print_build_variables.sh  # bash -x scripts/print_build_variables.sh for printing commands
 
-      - name: Create scripts, CFML and pyCFML directories
+      - name: Create CFML and pyCFML directories
         shell: bash
         run: |
           scripts/create_cfml_repo_dir.sh

README.md

@@ -1,70 +1,184 @@
-[![](http://github-actions.40ants.com/AndrewSazonov/TEST_PyCrysFML/matrix.svg)](https://github.com/AndrewSazonov/TEST_PyCrysFML/actions)
+This is a repository for creating a python library **pycrysfml** based on the new automatically generated Python API for the crystallographic library CrysFML2008 (Fortran 2008) from https://code.ill.fr/scientific-software/CrysFML2008.
 
-This is a repository for testing the build process of both the fortran crystallographic library [CrysFML2008](https://code.ill.fr/rodriguez-carvajal/CrysFML2008) and its python interface [PyCrysFML08](https://code.ill.fr/scientific-software/PyCrysFML08).
-
-### Build matrix
+### Build and test jobs
 
 | Platform / Compiler       | gfortran | ifx         | ifort         | nagfor     |
 | ------------------------- | -------- | ----------- | ------------- | ---------- |
-| Windows 10                | ✅       | ✅          | ✅           |            |
-| Ubuntu 22.04              | ✅       | ✅          | ✅           |            |
-| macOS 12 (Intel)          | ✅       | Unsupported | ✅           |            |
-| macOS 14 (Apple Silicone) | ✅       | Unsupported | Unsupported  | ✅ Local   |
+| Windows 10                | ✅       | ❌1        | ✅           | ⚙️ Testing |
+| Ubuntu 22.04              | ✅       | ✅          | ✅           | ⚙️ Testing | 
+| macOS 12 (Intel)          | ✅       | Unsupported | ❌2         | ⚙️ Testing |
+| macOS 14 (Apple Silicone) | ✅       | Unsupported | Unsupported   | ⚙️ Testing |
+
+* ❌1 Failed at the _:::::: Running unit tests from 'tests/functional_tests/pyCFML'_ step (tests job):
+
+```
+tests\functional_tests\pyCFML\cfml_utilities\powder_pattern_from_json\test__powder_pattern_from_json.py . [ 33%]
+Windows fatal exception: access violation
+
+Current thread 0x0000068c (most recent call first):
 
-### Main steps
+...
 
-* Download the [CrysFML2008](https://code.ill.fr/rodriguez-carvajal/CrysFML2008) project (`nagfor` branch)
-* Build the CrysFML2008 static library
-* Build and run CrysFML2008 functional test programs
-* Download the [PyCrysFML08](https://code.ill.fr/scientific-software/PyCrysFML08) project (`master` branch)
-* Build selected PyCrysFML08 modules
-* Create the PyCrysFML08 python package and install PyCrysFML08 from it
-* Run the PyCrysFML08 unit tests
-* Run `powder_mod` from PyCrysFML08 to generate the powder diffraction pattern
+scripts/run_pycfml_functional_tests_no_benchmarks.sh: line 2:  1359 Segmentation fault
+```
+* ❌2 Failed at the _:::::: Building fortran shared obj or dynamic lib 'crysfml08lib.so'_ step (build job):
 
-More details are in the [CI script](.github/workflows/main.yml).
+```
+Undefined symbols for architecture x86_64:
+  "_cfml_kvec_symmetry_mp_inlat_", referenced from:
+      _cfml_kvec_symmetry_mp_latsym_ in libCrysFML08.a(ksym_auxsub.o)
+  "_cfml_kvec_symmetry_mp_ltr_", referenced from:
+      _cfml_kvec_symmetry_mp_latsym_ in libCrysFML08.a(ksym_auxsub.o)
+  "_cfml_kvec_symmetry_mp_nlat_", referenced from:
+      _cfml_kvec_symmetry_mp_latsym_ in libCrysFML08.a(ksym_auxsub.o)
+ld: symbol(s) not found for architecture x86_64
+```
 
-### To run locally
+### Local build
 
-* Create and activate a python environment (_optional_) 
+* Create and activate a python environment (_optional_)
+
+  ***macOS and Linux***
 
   ```
-  $ python3.11 -m venv .venv
-  $ source .venv/bin/activate
+  python3.11 -m venv .venv
+  source .venv/bin/activate
+  ```
+
+  ***Windows***
+
+  ```
+  python3.11 -m venv .venv
+  .venv\Scripts\activate
   ```
 
 * Upgrade the package installer for Python (_optional_)
 
   ```
-  $ python -m pip install --upgrade pip
+  pip install --upgrade pip
   ```
 
-* Install Python dependences, including extras
+* Install Python dependences, including extras (ci and test)
 
   ```
-  $ python -m pip install '.[ci,test]'
+  pip install '.[ci,test]'
   ```
 
 * Print possible options for creating job scripts (_optional_)
 
   ```
-  $ python scripts.py --help
+  python scripts.py --help
   ```
 
 * Create job scripts with default options
 
   ```
-  $ python scripts.py
+  python scripts.py
   ```
 
 * Print some build-specific variables (_optional_)
 
   ```
-  $ scripts/print_build_variables.sh
+  scripts/print_build_variables.sh
+  ```
+
+* Create CFML and pyCFML directories
+
+  ```
+  scripts/create_cfml_repo_dir.sh
+  scripts/create_cfml_build_dir.sh
+  scripts/create_cfml_dist_dir.sh
+  scripts/create_pycfml_src_dir.sh
+  scripts/create_pycfml_build_dir.sh
+  scripts/create_pycfml_dist_dir.sh
+  ```
+
+* Download CFML repository
+
+  ```
+  scripts/download_cfml_repo.sh
+  ```
+
+* Build CFML modules
+
+  ```
+  scripts/rename_global_deps_file.sh
+  scripts/build_cfml_modules_obj.sh
+  scripts/delete_renamed_global_deps_file.sh
+  ```
+
+* Build CFML static library
+
+  ```
+  scripts/build_cfml_static_lib.sh
+  ```
+
+* Make CFML distribution
+
+  ```
+  scripts/move_built_to_cfml_dist.sh
+  ```
+
+* Build und run CFML functional test programs
+
+  ```
+  scripts/build_cfml_test_programs.sh
+  scripts/copy_cfml_test_programs_to_tests_dir.sh
+  scripts/run_cfml_functional_tests_no_benchmarks.sh
+  ```
+
+* Create pyCFML source code
+
+  ```
+  scripts/create_pycfml_src.sh
+  ```
+
+* Build pyCFML modules
+
+  ```
+  scripts/build_pycfml_modules_obj.sh
+  ```
+
+* Build pyCFML shared obj / dynamic library
+
+  ```
+  scripts/build_pycfml_lib_obj.sh
+  scripts/build_pycfml_shared_obj_or_dynamic_lib.sh
+  ```
+
+* Make pyCFML distribution
+
+  ```
+  scripts/copy_built_to_pycfml_dist.sh
+  scripts/change_runpath_for_built_pycfml.sh
+  scripts/copy_extra_libs_to_pycfml_dist.sh
+  scripts/copy_py_api_files_to_pycfml_dist.sh
+  scripts/copy_init_file_to_pycfml_dist.sh
+  scripts/copy_cfml_databases_to_pycfml_dist.sh
+  ```
+
+* Create Python package wheel of pyCFML
+
+  ```
+  scripts/validate_pyproject_toml.sh
+  scripts/create_pycfml_python_wheel.sh
+  scripts/rename_pycfml_python_wheel.sh
+  ```
+
+* Install pyCFML from Python package wheel (with dev extras)
+
+  ```
+  scripts/install_pycfml_from_wheel.sh
+  ```
+
+* Run pyCFML unit tests
+
+  ```
+  scripts/run_pycfml_unit_tests.sh
   ```
 
-* Run all scripts in sequence
+* Run pyCFML functional tests
 
   ```
-  $ scripts/main_script.sh
+  scripts/run_pycfml_functional_tests_no_benchmarks.sh
   ```