Release magsil-1-1

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

LICENSE

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+(c) 2017, Helio A Duarte, Universidade Federal de Minas Gerais
+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.
+
+
+#########################################################################
+#                                                                       #
+# Semi-relativistic, self-consistent  charge Slater-Koster tables for   #
+# density-functional based tight-binding (DFTB) for materials science   #
+# simulations." GPQIT, UNIVERSIDADE FEDERAL DE MINAS GERAIS,  2009-2013 #
+#                                                                       #
+#  Maicon P. Lourenco    (maiconpl01@gmail.com, maicon_pl@yahoo.com.br) #
+#  Augusto F. Oliveira   (augustof.chem@gmail.com)                      #
+#  Helio A. Duarte       (duarteh@ufmg.br, helioaduarte@gmail.com)      #
+#                                                                       #
+#########################################################################
+
+Required references
+-------------------
+
+Complete set: 
+[1] 
+   J. Frenzel, A. F. Oliveira N. Jardillier, T.Heine & G Seifert
+   "Semi-relativistic, self-consistent charge Slater-Koster tables for
+   density-functional based tight-binding (DFTB) for materials
+   science simulations."  TU-Dresden 2004-2009.
+
+Mg-O-Si-H: 
+[2]
+  Lourenco, M. P.; de Oliveira, C.; Oliveira, A. F.; Guimarães, L.;
+  Duarte, H. A.; Structural, Electronic, and Mechanical Properties
+  of Single-Walled Chrysotile Nanotube Models.
+  Phys. Chem. C, 2012, 116 (17). DOI: 10.1021/jp301048p
+  Guimaraes, L., Enyashin, A. N., Frenzel, J., Heine, T., Duarte, H. A.
+  & Seifert, G., "Imogolite Nanotubes: Stability, electronic and
+  mechanical properties", Nano, 2007, 1, 362-368.
+  http://dx.doi.org/10.1021/nn700184k
+
+Details of the atomic calculations:
+-----------------------------------
+
+DFT, semi-relativistic, V_xc=Ceperly-Alder, potential super-position,
+STO basis-functions with 5 values for xi and i=0,1,2,3
+(Seifert,Phys.Chem.A,111(26),5609-5613,2007)
+additional harmonic potential (r/r0)^n0 with n0=2 and r0(H)=1.3,
+r0(O)=2.7, r0(Mg)=5.1 and r0(Si)=4.2 for s,p functions
+and r0(Si)=2.1 for d-functions (r0 in atomic units).
+
+Repulsive potentials are fitted to work with the following systems:
+------------------------------------------------------------------
+
+1)  Mg-O-Si-H (Ref. [2])
+      Chrysotile nanotubes

README

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+# Parameter set magsil-1-1
+
+Density Functional Tight Binding (DFTB) parameter set for chrisotyle nanotubes.
+
+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.**