Release auorgap-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
+
+## auorgap-1-1
+
+First public release under CC-BY-SA license

README

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+==========================================
+Gold parametrization for organic molecules
+==========================================
+
+(c) 2017, Marcus Elstner, Karlsruher Institut für Technologie
+[original mio set]
+
+(c) 2017, Thomas Frauenheim, Universität Bremen
+[extension with Au, recalculating all tables for consistency]
+
+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.
+
+
+General information
+===================
+
+This set was designed to describe the optical excitations of thiolates on gold
+nanoclusters. It is an extension of the mio-1-1 set with Au.
+
+Note: This set assumes that you use shell resolved SCC in DFTB. In case you use
+the DFTB+ code, you can achieve it by setting `OrbitalResolvedSCC = Yes`.
+
+
+Maximal angular momenta
+-----------------------
+C: p
+H: s
+N: p
+O: p
+P: d
+S: d
+Au: d
+
+
+Spin constants
+--------------
+
+Note, the calculation of the spin constants follows here for all elements the
+convention as used for the Hubbard U values: For non-occupied atomic orbitals
+(orbitals above HOMO) the corresponding value of the HOMO is used.
+
+H:
+     -0.07174
+C:
+     -0.03062     -0.02505
+     -0.02505     -0.02265
+N:
+     -0.03318     -0.02755
+     -0.02755     -0.02545
+O:
+     -0.03524     -0.02956
+     -0.02956     -0.02785
+
+P:
+     -0.0206      -0.0161       0.0002
+     -0.0161      -0.0149      -0.0002
+      0.0002      -0.0002      -2.6293
+
+S:
+     -0.02137     -0.01699     -0.01699
+     -0.01699     -0.01549     -0.01549
+     -0.01699     -0.01549     -0.01549
+
+Au:
+     -0.01304     -0.01304   -0.00525
+     -0.01304     -0.01304   -0.00525
+     -0.00525     -0.00525   -0.01082
+
+
+
+Relevant publications
+=====================
+
+[PRB98] M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk,
+Th. Frauenheim, S. Suhai, and G. Seifert, Phys. Rev. B 58, 7260 (1998).
+
+[JMS01] T.A. Niehaus, M. Elstner, Th. Frauenheim, and S. Suhai,
+J. Mol. Struct. (Theochem) 541, 185 (2001).
+
+[JCC15] A. Fihey, C. Hettich, J. Touzeau, F. Maurel, A. Perrier, C. Köhler,
+B. Aradi, and T. Frauenheim, J. Comp. Chem. 36, 2075 (2015).
+
+[CS20] V.Q. Vuong, J.M.L. Madridejos, B. Aradi,  B.G. Sumpter,
+G.F. Metha,  and  S. Irle, Chem. Sci., 11, 13113-13128 (2020)
+
+
+Required references
+===================
+
+C,H,N,O - C,H,N,O: [PRB98]
+C,H,N,O,S - S:	   [JMS01]
+Au - C,H,N,O,S,Au: [JCC15]
+Au - P: [CS20]
+
+Notes
+=====
+This parameter set is auorg^{alpha}' according to the published paper [CS20].
+To switch from auorg^{alpha}' to auorg^{alpha}, one can simply modify
+the P 3d-orbital energy according to Table 1 in the same paper.

RELEASE.md

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+# Parameter set auorgap-1-1
+
+Density Functional Tight Binding (DFTB) parameter set extending the auorg set with P.
+
+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:
+     -0.07174
+C:
+     -0.03062     -0.02505
+     -0.02505     -0.02265
+N:
+     -0.03318     -0.02755
+     -0.02755     -0.02545
+O:
+     -0.03524     -0.02956
+     -0.02956     -0.02785
+
+P:
+     -0.0206      -0.0161       0.0002
+     -0.0161      -0.0149      -0.0002
+      0.0002      -0.0002      -2.6293
+
+S:
+     -0.02137     -0.01699     -0.01699
+     -0.01699     -0.01549     -0.01549
+     -0.01699     -0.01549     -0.01549
+
+Au:
+     -0.01304     -0.01304   -0.00525
+     -0.01304     -0.01304   -0.00525
+     -0.00525     -0.00525   -0.01082
+