Release trans3d-0-1

.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
+
+## trans3d-0-1
+
+First public release under CC-BY-SA license

README

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+(c) 2017, Thomas Frauenheim, Universität Bremen
+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.
+
+
+SVN repository information:
+---------------------------
+$Id: README  2007-07-9 Guishan Zheng $
+$URL: $
+
+The set has been developed for organic molecules including O, N, C, H
+with first row transition metal elements Sc, Ti, Fe, Co, and Ni.
+Tests for molecules containing atomic pairs between H/C/N/O and Sc/Ti/Fe/Co/Ni
+are published in  JCTC07 paper.
+
+The current parameters works quite well for geometries, from which the bond lengths
+usualy differ from B3LYP/SDD+6-31G* (SDD for TM elements, 6-31G* for O, N, C, H)  at 
+the accuracy level of 0.06A-0.1A on average while the bond angles differ by about 
+10-20 degree. The reaction energy values predicted by the current open-shell DFTB code 
+on average differ about 15 Kcal/mol. The spin splitting energy is often qualitatively 
+correct but the absolute value can be off by as large as 30-50 kcal/mol. In general, 
+the energetics predicted by DFTB has to be taken with causion and needs more thorough 
+tests for molecules that contain these parameterized transition metal elements.
+
+For more detailed information about the set of parameter performance, pls refer to 
+the paper JCTC07.
+
+
+Relevant Publications
+---------------------
+
+[JCTC07] Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T.  J. Chem. Theory and Comput.,3(4),1349-136 (2007).
+
+
+Required references
+-------------------
+[JCTC07] Zheng, G.; Witek, H. A.; Bobadova-Parvanova, P.; Irle, S.; Musaev, D. G.; Prabhakar, R.; Morokuma, K.; Lundberg, M.; Elstner, M.; Kohler, C.; Frauenheim, T.  J. Chem. Theory and Comput.,3(4),1349-136 (2007).
+

RELEASE.md

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+# Parameter set trans3d-0-1
+
+Density Functional Tight Binding (DFTB) parameter set for calculating transition metal elements in biological systems.
+
+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.**