Release znorg-0-1

Author: aradi

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

LICENSE

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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.
+
+
+Description
+===========
+
+The set has been developed for simulating Zn interactions with H,C,N,O, S
+and Zn in both solid state and molecular environments. The parameters have
+been tested for bulk solids (hcp-Zn, zb-ZnS and w-ZnO), ZnO surfaces (clean
+and with small adsorbates), ZnO nanostructures and Zn-containing molecular
+complexes [JCTC09].
+
+The parameters have showed good results in comparison with DFT methods. Bond
+length accuracies have been found better than 0.1 Å and bond angles better
+than 10°. Binding energies have been consistently overestimated
+(~0.5eV/bond). This parametrization has also furnished reliable electronic
+band structures for ZnO, including reasonable descriptions for the
+conduction band and band gap of ~4.1 eV.
+
+More details about this parametrization can be found in [JCTC09].
+
+
+Required references
+-------------------
+
+[JCTC09] Moreira, N. H., Dolgonos, G., Aradi, B., da Rosa, A.L. and
+Frauenheim Th. J. Chem. Theory and Comput., 5(3),  605-614 (2009).

README

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+# Parameter set znorg-0-1
+
+Density Functional Tight Binding (DFTB) parameter set for calculating Zn bulk, ZnO bulk, ZnO surfaces and ZnO with 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.**

RELEASE.md

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+Zn = {
+  AtomicNumber = 30
+  Orbital = {
+    AngularMomentum = 0
+    Occupation = 2.000000
+    Cutoff = 6.000000
+    Exponents = {
+        5.000000000000000e-01   1.957400000000000e+00   7.663100000000000e+00
+        3.000000000000000e+01
+    }
+    Coefficients = {
+       -3.417754007860000e-01   1.002637032409000e-01  -9.290234872982001e-03
+        2.713322123949000e-04   1.134922791836000e+01  -2.408991742469000e+01
+        1.952978110114000e+01  -2.206280713272000e+00   5.143647697296000e+00
+       -7.336222376869000e+01  -3.127588816371000e+01  -4.370258877466000e+02
+       -2.918906206103000e+01  -3.293418354998000e+02  -1.674720505536000e+03
+       -8.886818290951000e+03
+    }
+  }
+  Orbital = {
+    AngularMomentum = 1
+    Occupation = 0.000000
+    Cutoff = 6.000000
+    Exponents = {
+        5.000000000000000e-01   1.957400000000000e+00   7.663100000000000e+00
+        3.000000000000000e+01
+    }
+    Coefficients = {
+        4.621127213229000e-02  -1.023617940441000e-02   7.302940974858000e-04
+       -1.672384017663000e-05   5.217744840179000e+00  -1.046766843611000e+01
+        9.263640837474000e+00  -1.475001821477000e+00   7.357174637756999e+01
+       -4.204347467090000e+02   4.201278594297000e+02  -6.074086547621000e+02
+        2.179002550997000e+01   9.001550018499999e+01   1.137019087984000e+03
+       -6.218209687204000e+03
+    }
+  }
+  Orbital = {
+    AngularMomentum = 2
+    Occupation = 10.000000
+    Cutoff = 6.000000
+    Exponents = {
+        5.000000000000000e-01   1.957400000000000e+00   7.663100000000000e+00
+        3.000000000000000e+01
+    }
+    Coefficients = {
+        2.629014379003000e-03  -5.728550010541000e-04   3.992281506244000e-05
+       -8.874184657529000e-07   6.526104091822000e+00  -4.134489279512000e+00
+        1.056976429901000e+00  -1.050966234066000e-01   1.925960356684000e+02
+        1.697734810103000e+02  -1.578633038897000e+02   5.082158359533000e+02
+        6.026931659353000e+01   3.604649979576000e+03  -1.947867465798000e+04
+        2.048996273883000e+05
+    }
+  }
+}