Release ob2-1-1

.github/workflows/release.yml

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+name: release
+
+on:
+  push:
+    tags:
+      - v[0-9]*.[0-9]*.[0-9]*
+
+env:
+  SKF_NAME: "${{ github.event.repository.name }}"
+
+jobs:
+
+  skf-archive:
+
+    runs-on: ubuntu-latest
+
+    steps:
+
+    - name: Checkout sk set
+      uses: actions/checkout@v4
+
+    - name: Get version number
+      run: |
+        GIT_TAG=$(git describe --tags --match 'v[0-9]*.[0-9]*.[0-9]*')
+        SKF_VERSION=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.([0-9]+)$/\1-\2/')
+        SKF_PATCH=$(echo $GIT_TAG | sed -E 's/^v([0-9]+)\.([0-9])+\.([0-9]+)$/\3/')
+        echo "SKF_VERSION=${SKF_VERSION}" >> ${GITHUB_ENV}
+        echo "SKF_PATCH=${SKF_PATCH}" >> ${GITHUB_ENV}
+        ARCHIVE_NAME="${SKF_NAME}-${SKF_VERSION}"
+        echo "ARCHIVE_NAME=${ARCHIVE_NAME}" >> ${GITHUB_ENV}
+        if [[ ${SKF_PATCH} -eq 0 ]]; then
+          echo "RELEASE_NAME=${ARCHIVE_NAME}" >> ${GITHUB_ENV}
+        else
+          echo "RELEASE_NAME=${ARCHIVE_NAME} (p${SKF_PATCH})" >> ${GITHUB_ENV}
+        fi
+
+    - name: Create archive
+      run: |
+        mkdir -p _build/${ARCHIVE_NAME}
+        cp $(find . -maxdepth 1 -not -type 'd') _build/${ARCHIVE_NAME}
+        cp -a skfiles/* _build/${ARCHIVE_NAME}
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}.tar.xz ${ARCHIVE_NAME}
+        mkdir -p _build/${ARCHIVE_NAME}-extras
+        cp -r extras/* _build/${ARCHIVE_NAME}-extras
+        tar -C _build -c -v -J -f ${ARCHIVE_NAME}-extras.tar.xz ${ARCHIVE_NAME}-extras
+
+    - name: Create release
+      uses: softprops/action-gh-release@v2
+      with:
+        name: ${{ env.RELEASE_NAME }}
+        preserve_order: True
+        files: |
+          ${{ env.ARCHIVE_NAME }}.tar.xz
+          ${{ env.ARCHIVE_NAME }}-extras.tar.xz
+        body_path: RELEASE.md

CHANGELOG.md

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+# Changelog
+
+## ob2-1-1
+
+First public release under CC-BY-SA license

README

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+======================================================================
+ob2-1-1
+======================================================================
+
+(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
+All rights reserved
+
+This work is licensed under the Creative Commons Attribution-ShareAlike 4.0
+International License. To view a copy of this license, consult the LICENSE file
+or visit http://creativecommons.org/licenses/by-sa/4.0/ .
+
+NOTE: The rights holder(s) for this work explicitly require that the attribution
+conditions of this license are enforced. Use in part or in whole of this data is
+permitted only under the condition that the scientific background of the
+Licensed Material will be CITED IN ANY PUBLICATIONS ARISING FROM ITS USE. The
+required references are specified in this file and must be included in resulting
+works.
+
+
+Description
+===========
+
+This set of parameters is part of the Parametrization for Organic and Biological
+Molecules (OB2) has been specifically designed for Long-range Corrected Density
+Functional Tight Binding (LC-DFTB2).  Comprehensive benchmark tests for C-H-N-O
+can be found in J. Chem. Theory Comput., 2018, 14 (1), pp 115–12. Please also
+consult the paper for the details and use cases of the various sets (base,
+shift, split).
+
+The elements should be used with following maximal angular momenta:
+
+H:s, C: p, N: p, O: p
+
+
+PUBLICATIONS TO BE CITED
+[JCTC2018]   J. Chem. Theory Comput., 2018, 14 (1), pp 115–12, 
+             DOI: http://dx.doi.org/10.1021/acs.jctc.7b00947

RELEASE.md

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+# Parameter set ob2-1-1
+
+Density Functional Tight Binding (DFTB) parameter set providing long range corrected parameterization for biological and organic molecules.
+
+Before applying it in your work, **consult the [README](README) file to ensure correct usage**.
+
+
+## License Information
+
+The parameter set is distributed under the [Creative Commons Attribution-ShareAlike 4.0 International (CC-BY-SA)](LICENSE) license.
+
+**Important Note:** The creators of this work require that you **adhere to the attribution requirements** specified by this license. If you use this data, either in part or in full, in any research or publication, you must properly cite the scientific references associated with this material. **The necessary citations are listed in the [README](README) file and must be included in all resulting publications.**

extras/spinw.txt

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+H:
+   -0.07925
+C:
+   -0.04559   -0.02930
+   -0.02930   -0.02755
+N:
+   -0.04687   -0.03170
+   -0.03165   -0.03072
+O:
+   -0.04782   -0.03335
+   -0.03335   -0.03307
+S:
+   -0.03533   -0.02130   0.00000
+   -0.02135   -0.01921   0.00000
+    0.00000    0.00000  -0.15488