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

README

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+=======
+mio-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.
+
+
+SVN repository information:
+---------------------------
+$Id: README 3850 2011-09-16 13:15:26Z aradi $
+$URL: svn+ssh://svn/slako/tags/skful/mio-1-1/README $
+
+The set has been developed for organic molecules including O, N, C, H
+[PRB98], and S [JMS01]. Extensive test for molecules
+consisting of O N C and H can be found in [JCP05] and for the
+performance of S in [JMS01] and for the whole SONCH set in [JCTC06].
+
+The ONCH set works quite well for peptide structures and conformation
+energies [CP01], the geometries of H-bonded systems are well
+reproduced while bonding energies are slightly understimated [PSS00].
+
+Including dispersion energies, even stacked complexes like DNA base
+pairs are well treated [JCP01].
+
+Several publications appeared using phosphorus parameters (see
+[JCTC2008] and [JCTC2011] and references therein) showing good
+performance for geometrical properties but also severe drawbacks for
+energetic properties of small phosphorus compounds (mainly
+phosphates). The rising demand of the community lead us to publish
+phosphorus parameters even though we consider them on a developmental
+stage. Benchmark tests show good performance for geometrical
+properties (while special care is necessary for some bond types, see
+[JCTC2011]). Generally very poor results are found for nonisodesmic
+reactions. However, a test on phosphate hydrolysis reactions showed
+reasonable results. Specifically for DFTB3 proton affinities of
+phosphorus containing molecules are described with a mean unsigned
+error of only about 3 kcal/mol.
+
+
+Relevant Publications
+---------------------
+
+[PRB98]  	Phys. Rev. B 58 (1998) 7260 
+[JMS01]  	J. Mol. Struc. (THEOCHEM) 541 (2001) 185
+[JCP05] 	J. Chem. Phys 122 (122) 114110 
+[JCTC06] 	J. Chem. Theor. and Comput. 2006
+[JCP01] 	J. Chem. Phys. 114 (2001) 5149
+[CP01] 		Chem. Phys. 263 (2001) 203
+[PSS00] 	Phys. Stat. Sol. b 217 (2000) 357. 	 
+[JCTC2011]      Gaus,Cui,Elstner,J.Chem.TheoryComput.2011,7,931-948.
+[JCTC2008]      Yang,Yu,York,Elstner,Cui,J.Chem.TheoryComput.2008,4,2067-2084.
+
+
+Required references
+-------------------
+O-N-C-H:  [PRB98]
+S-*:      [JMS01]
+P-*:      [JCTC2011]
+
+Hyphenation of elements (A-B-C) means all possible combinations of SK files
+* stands for all available elements in this set
+
+DFTB3 parameters: (see [JCTC2011])
+P   Udcalc           -0.0702
+P   Udfit            -0.14
+
+Further notes:
+- LDA spin-polarization value applied for P, to be consistent with mio-0-1
+- epsilon_d shifted from 0.02 to 0.52H to avoid excessive d-orbital involvement
+- basis set coefficients defined as: 0.50,1.19,2.83,6.73,15.0 being the 
+  same as for Sulfur except the last coefficient 
+  (deviating from the geometric progression as usually used).
+

RELEASE.md

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+# Parameter set mio-1-1
+
+Density Functional Tight Binding (DFTB) parameter set for calculating biological and organic molecules using the self-consistent charges (SCC) model.
+
+Before applying this parameter set 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:
+   -0.0717
+
+C:
+   -0.0306    -0.0251
+   -0.0251    -0.0227
+
+N:
+   -0.0332    -0.0275
+   -0.0275    -0.0255
+
+O:
+   -0.0352    -0.0296
+   -0.0296    -0.0278
+
+P:
+   -0.0206    -0.0161     0.0002
+   -0.0161    -0.0149    -0.0002
+    0.0002    -0.0002    -2.6293
+
+S:
+   -0.0214    -0.0170     0.0001
+   -0.0170    -0.0155    -0.0001
+    0.0001    -0.0001    -3.1592