Release tiorg-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
+
+## tiorg-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.
+
+
+SK set for titanium oxide with organic molecules
+================================================
+
+This Slater-Koster file set had been created to handle bulk titanium
+oxide, titanium oxide surfaces and the interaction of titanium oxide
+with organic molecules within the DFTB-approach. The set extends the
+biological mio set, which proved to be very successful in describing
+the properties of biological molecules. It has been tested on bulk Ti,
+bulk TiO2 (rutile and anatase), various molecules containing Ti and C,
+N, H, S or O, and on TiO2 surface interacting with water (see
+Ref. [1]). It improves the trans3d set by ensuring the proper
+description of bulk Ti and bulk TiO2, while giving comparable accuracy
+for Ti in organic molecules.
+
+
+Required references
+-------------------
+
+[1] Grygoriy Dolgonos, Bálint Aradi, Ney H. Moreira and Thomas
+Frauenheim, J. Chem. Theory Comput., 2010, 6 (1), pp 266–278
+DOI: 10.1021/ct900422c

README

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+# Parameter set tiorg-0-1
+
+Density Functional Tight Binding (DFTB) parameter set for calculating Ti bulk, TiO2 bulk, TiO2 surfaces, TiO2 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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+Ti {
+  AtomicNumber = 22
+  Orbital {
+    AngularMomentum = 0
+    Occupation = 2.000000
+    Cutoff = 6.000000
+    Exponents {
+      0.01 0.0685 0.4690 3.2120 22.0
+    }
+    Coefficients {
+       2.100135658996e-05  -1.817598969022e-07   5.554954054180e-10
+      -7.097413148931e-13   3.199074958587e-16  -1.162991448360e-02
+       7.311301204829e-04  -1.660772795415e-05   1.605350138530e-07
+      -5.830669765984e-10   5.387537499035e+00  -2.251692669944e+00
+       3.442337271286e-01  -2.258397639903e-02   5.646803840838e-04
+       5.745639937860e+00  -4.372400977561e+01  -4.301381557147e+00
+      -1.066000114053e+01  -6.779103245755e+00  -2.029726806870e+01
+      -1.713480657218e+02  -1.074024671570e+03  -7.156454507469e+02
+      -1.768617112100e+04
+    }
+  }
+  Orbital {
+    AngularMomentum = 1
+    Occupation = 0.0
+    Cutoff = 6.000000
+    Exponents {
+      0.01 0.0685 0.4690 3.2120 22.0
+    }
+    Coefficients {
+       6.647480487976e-08  -4.869351396445e-10   1.244467359819e-12
+      -1.314333414049e-15   4.846330054564e-19  -2.721670382304e-04
+       1.476011461730e-05  -2.856291422692e-07   2.343778193224e-09
+      -7.010825477392e-12   8.416670510788e-01  -3.111055773049e-01
+       4.121481992158e-02  -2.323555941164e-03   4.805158613508e-05
+       2.845570918800e+01  -1.279101022063e+02   1.561389237546e+02
+      -9.586638971033e+01   2.301380027608e+01   1.830972419410e+01
+       4.110146468890e+02  -4.349527138783e+03   3.335392559989e+04
+      -9.596503827341e+04 
+    }
+  }
+  Orbital {
+    AngularMomentum = 2
+    Occupation = 2.000000
+    Cutoff = 6.000000
+    Exponents {
+      0.01 0.0685 0.4690 3.2120 22.0
+    }
+    Coefficients {
+       6.009241090603e-12  -4.111235756254e-14   9.838539993504e-17
+      -9.736073204218e-20   3.356681959410e-23  -1.165237695888e-07
+       5.515585301319e-09  -9.294590081835e-11   6.635341805672e-13
+      -1.712470230857e-15   2.363560654918e-03  -7.746958984089e-04
+       9.009621784542e-05  -4.425094748075e-06   7.830276777975e-08
+       3.737782288140e+01  -4.605372534296e+01   4.187430559108e+01
+      -1.633911709686e+01   3.630787509281e+00   4.947472444160e+01
+      -5.173957091558e+02   1.272284898364e+04  -5.437574747264e+04
+       1.579018244443e+05
+    }
+  }
+}