ncrystal 3.6.80__tar.gz

ncrystal-3.6.80/.github/ISSUE_TEMPLATE/bug_report.md

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+---
+name: Bug report
+about: Create a report to help us improve
+title: ''
+labels: bug
+assignees: ''
+
+---
+
+**Describe the bug**
+A clear and concise description of what the bug is. Please try to include all relevant information that you have (NCrystal version, OS, compiler version, how are you using NCrystal, how can we reproduce, etc.).

ncrystal-3.6.80/.github/ISSUE_TEMPLATE/config.yml

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+blank_issues_enabled: true
+contact_links:
+  - name: Question
+    url: https://github.com/mctools/ncrystal/discussions/new
+    about: Ask a question about NCrystal on the forum (Discussions) page.

ncrystal-3.6.80/.github/ISSUE_TEMPLATE/feature_request.md

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+---
+name: Feature request
+about: Suggest an idea for this project
+title: ''
+labels: enhancement
+assignees: ''
+
+---
+
+**Is your feature request related to a problem? Please describe.**
+A clear and concise description of what the problem is. Ex. I'm always frustrated when [...]
+
+**Describe the solution you'd like**
+A clear and concise description of what you want to happen.
+
+**Describe alternatives you've considered**
+A clear and concise description of any alternative solutions or features you've considered.
+
+**Additional context**
+Add any other context or screenshots about the feature request here.

ncrystal-3.6.80/.github/ISSUE_TEMPLATE/request-for-new-material.md

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+---
+name: Request for new material
+about: Use this template for requesting new materials (.ncmat files).
+title: 'Request for new material : <<MATERIALNAMEHERE>>'
+labels: data library
+assignees: ''
+
+---
+
+Please describe the material here, provide as much info as possible - crystal structure, phonon DOS curves, links to relevant online databases, .... Don't worry if you don't have much info, just try to descrive as much as you can. It is also helpful to hear why you need the material, for what project, etc. Of course, we can't guarantee that we will be able to create files for all materials requested in this manner, as some materials might be more difficult.

ncrystal-3.6.80/.github/workflows/cmake.yml

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+name: CMake
+
+on:
+  push:
+    branches: [ develop ]
+  pull_request:
+    branches: [ develop ]
+
+env:
+  # Customize the CMake build type here (Release, Debug, RelWithDebInfo, etc.)
+  BUILD_TYPE: Release
+
+jobs:
+  build:
+    # The CMake configure and build commands are platform agnostic and should work equally
+    # well on Windows or Mac.  You can convert this to a matrix build if you need
+    # cross-platform coverage.
+    # See: https://docs.github.com/en/free-pro-team@latest/actions/learn-github-actions/managing-complex-workflows#using-a-build-matrix
+    strategy:
+      matrix:
+        include:
+          - { os: ubuntu-20.04,  CC: gcc,      CXX: g++,        python: '3.7'  }
+          - { os: ubuntu-20.04,  CC: gcc-10,   CXX: g++-10,     python: '3.8'  }
+          - { os: ubuntu-22.04,  CC: gcc,      CXX: g++,        python: '3.9'  }
+          - { os: ubuntu-latest, CC: gcc,      CXX: g++,        python: '3.10' }
+          - { os: ubuntu-latest, CC: clang,    CXX: clang++,    python: '3.11' }
+          - { os: ubuntu-latest, CC: gcc-12,   CXX: g++-12,     python: '3.11' }
+          - { os: macos-11,      CC: clang,    CXX: clang++,    python: "3.10" }
+          - { os: macos-latest,  CC: clang,    CXX: clang++,    python: "3.11" }
+    name: ${{ matrix.os }}.${{ matrix.CC }}.python-${{ matrix.python }}
+    runs-on: ${{ matrix.os }}
+    env:
+      CC: ${{ matrix.CC }}
+      CXX: ${{ matrix.CXX }}
+#      SHELL: /bin/bash
+    #name: Ubuntu with Python ${{ matrix.python-version }}
+
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v2
+      with:
+        path: src
+
+    - name: Setup python
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python }}
+
+    - name: Pip install
+      run: |
+           python3 -m pip install numpy
+           python3 -m pip install gemmi
+           python3 -m pip install spglib
+           #python3 -m pip install ase
+           #python3 -m pip install pymatgen
+
+    - name: Check versions
+      run: |
+           which python3
+           python3 --version
+           which cmake
+           cmake --version
+
+    - name: Configure CMake
+      # Configure CMake in a 'build' subdirectory. `CMAKE_BUILD_TYPE` is only required if you are using a single-configuration generator such as make.
+      # See https://cmake.org/cmake/help/latest/variable/CMAKE_BUILD_TYPE.html?highlight=cmake_build_type
+      run: >
+        cmake
+        -S ${{github.workspace}}/src
+        -B ${{github.workspace}}/build
+        -DCMAKE_BUILD_TYPE=${{env.BUILD_TYPE}}
+        -DCMAKE_INSTALL_PREFIX=${{github.workspace}}/install
+        -DNCRYSTAL_ENABLE_EXAMPLES=ON
+        -DNCRYSTAL_BUILD_STRICT=ON
+
+    - name: Build
+      run: >
+        cmake
+        --build ${{github.workspace}}/build
+        --config ${{env.BUILD_TYPE}}
+
+    - name: Install
+      run: cmake --install ${{github.workspace}}/build
+
+    - name: Look around
+      run: ls -l ${{github.workspace}}
+
+    - name: Tests without environment setup
+      run: |
+           ${{github.workspace}}/install/bin/ncrystal-config --summary
+           ${{github.workspace}}/install/bin/nctool --test
+           ${{github.workspace}}/install/bin/ncrystal_example_c
+           ${{github.workspace}}/install/bin/ncrystal_example_cpp
+           ${{github.workspace}}/install/bin/nctool --dump 'Al_sg225.ncmat;dcutoff=1.5'
+
+    - name: Tests with eval ncrystal-config setup
+      run: |
+           eval $(${{github.workspace}}/install/bin/ncrystal-config --setup)
+           ncrystal-config --summary
+           nctool --test
+           ncrystal-config --help
+           ncrystal_example_c
+           ncrystal_example_cpp
+           ncrystal_example_py
+           nctool --help
+           nctool --dump 'Al_sg225.ncmat;dcutoff=1.5'
+           python3 -c 'import NCrystal; NCrystal.test()'
+           ncrystal_vdos2ncmat --help
+           ncrystal_cif2ncmat --help
+           ncrystal_ncmat2cpp --help
+           ncrystal_hfg2ncmat --help
+           ncrystal_verifyatompos --help
+           ncrystal_cif2ncmat codid::9008460
+           ncrystal_ncmat2hkl --help
+           ncrystal_ncmat2hkl --format=laz 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.laz
+           ncrystal_ncmat2hkl --format=lau 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test_Al.lau
+           nctool -d ./test_Al.laz
+           nctool -d ./test_Al.lau
+           ncrystal_ncmat2cpp $(ncrystal-config --show=datadir)/Al_sg225.ncmat -o test.cpp
+           cat test.cpp
+           eval $(ncrystal-config --unsetup)
+           #NEEDS MATPLOTLIB: nctool --pdf Al_sg225.ncmat
+
+    - name: Tests with setup.sh
+      run: |
+           . ${{github.workspace}}/install/setup.sh
+           ncrystal-config --summary
+           nctool --test
+           ncrystal_inspectfile --test
+           ncrystal_vdos2ncmat --help
+           ncrystal_cif2ncmat --help
+           ncrystal_ncmat2hkl --help
+           ncrystal_ncmat2hkl --format=laz 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test2_Al.laz
+           ncrystal_ncmat2hkl --format=lau 'Al_sg225.ncmat;temp=250K;dcutoff=0.75' -o test2_Al.lau
+           nctool -d ./test2_Al.laz
+           nctool -d ./test2_Al.lau
+           ncrystal_ncmat2cpp --help
+           ncrystal_hfg2ncmat --help
+           ncrystal_verifyatompos --help
+           ncrystal_example_c
+           ncrystal_example_cpp
+           ncrystal_example_py
+           python3 -m NCrystal.test
+           python3 -c 'import NCrystal; NCrystal.test()'
+           . ${{github.workspace}}/install/unsetup.sh
+

ncrystal-3.6.80/.gitignore

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+_site
+.DS_Store
+.jekyll
+.jekyll-metadata
+.bundle
+.sass-cache
+#Gemfile
+#Gemfile.lock
+#node_modules
+#package.json
+
+
+# Emacs
+*~
+\#*\#
+.\#*