EasyScience · AndrewSazonov · Jul 24, 2024 · Jul 10, 2024 · Jul 10, 2024 · Jul 11, 2024
diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml
diff --git a/.gitignore b/.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
diff --git a/COPYING b/COPYING
diff --git a/COPYING.lesser b/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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+by the Library, but which is not otherwise based on the Library.
+Defining a subclass of a class defined by the Library is deemed a mode
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+
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diff --git a/LICENSE b/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/>.
diff --git a/README.md b/README.md
@@ -4,12 +4,12 @@ This is a repository for testing the build process of both the fortran crystallo
 
 ### Build matrix
 
-| Platform / Compiler       | gfortran | ifx        | ifort         | nagfor     |
-| ------------------------- | -------- | ---------- | ------------- | ---------- |
-| Windows 10                | ✅   | ✅    | ✅         |            |
-| Ubuntu 22.04              | ✅       | ✅    | ✅           |            |
-| macOS 12 (Intel)          | ✅       | Unsupported | ✅          |            |
-| macOS 14 (Apple Silicone) | ✅       | Unsupported | Unsupported | ✅ Local  |
+| Platform / Compiler       | gfortran | ifx         | ifort         | nagfor     |
+| ------------------------- | -------- | ----------- | ------------- | ---------- |
+| Windows 10                | ✅       | ✅          | ✅           |            |
+| Ubuntu 22.04              | ✅       | ✅          | ✅           |            |
+| macOS 12 (Intel)          | ✅       | Unsupported | ✅           |            |
+| macOS 14 (Apple Silicone) | ✅       | Unsupported | Unsupported  | ✅ Local   |
 
 ### Main steps
 
@@ -26,19 +26,19 @@ More details are in the [CI script](.github/workflows/main.yml).
 
 ### To run locally
 
-* Create and activate a python environment (_optional_)
+* Create and activate a python environment (_optional_) 
 
   ```
   $ python3.11 -m venv .venv
-  $ source .venv/bin/activate 
+  $ source .venv/bin/activate
   ```
 
 * Upgrade the package installer for Python (_optional_)
 
   ```
   $ python -m pip install --upgrade pip
   ```
-  
+
 * Install Python dependences, including extras
 
   ```
@@ -48,7 +48,7 @@ More details are in the [CI script](.github/workflows/main.yml).
 * Print possible options for creating job scripts (_optional_)
 
   ```
-  $ python scripts.py --help 
+  $ python scripts.py --help
   ```
 
 * Create job scripts with default options
@@ -68,4 +68,3 @@ More details are in the [CI script](.github/workflows/main.yml).
   ```
   $ scripts/main_script.sh
   ```
-
diff --git a/RELEASE.md b/RELEASE.md
@@ -0,0 +1,5 @@
+This is the first release of the pycrysfml python library based on the new auto-generated Python API for CrysFML08 from https://code.ill.fr/scientific-software/CrysFML2008.
+
+### Features
+
+- Simulation of the powder diffraction pattern is implemented in `cfml_utilities`.
diff --git a/__init__.py b/__init__.py
@@ -0,0 +1,12 @@
+import os
+import sys
+import importlib.metadata
+
+# Set package version
+__version__ = importlib.metadata.version("pycrysfml")
+
+# Add current path to system path
+sys.path.append(os.path.dirname(__file__))
+
+# Set environment variable CRYSFML_DB to be the path to the Databases directory
+os.environ['CRYSFML_DB'] = os.path.join(os.path.dirname(__file__), 'Databases')