init commit for citation.

.github/workflows/manual_release.yaml

@@ -0,0 +1,55 @@
+name: Update CITATION.cff version and create a new release
+on:
+  workflow_dispatch:
+    inputs:
+      version:
+        description: 'New version'
+        required: true
+
+jobs:
+  update-version-and-release:
+    runs-on: ubuntu-latest
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v4
+        with:
+          fetch-depth: 0
+
+      - name: Update version
+        run: |
+          sed -i "s/version: .*/version: ${{ github.event.inputs.version }}/g" CITATION.cff
+
+      - name: Commit changes to a new branch
+        run: |
+          const { version } = github.event.inputs;
+          git config --local user.email "[email protected]"
+          git config --local user.name "GitHub Action"
+          git checkout -b update-version-${version}
+          git commit -am "Update CITATION.cff version to ${version}"
+          git push origin update-version-${version}
+
+      - name: Create pull request
+        uses: actions/github-script@v6
+        with:
+          script: |
+            const { version } = github.event.inputs;
+            github.pulls.create({
+              owner: context.repo.owner,
+              repo: context.repo.repo,
+              title: `Update CITATION.cff version to ${version}`,
+              head: `update-version-${version}`,
+              base: `main`,
+              body: `This PR updates the CITATION.cff version to ${version}`
+            })
+
+      - name: Create release
+        id: create_release
+        uses: actions/create-release@v1
+        env:
+          GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+        with:
+          tag_name: ${{ github.event.inputs.version }}
+          release_name: Release ${{ github.event.inputs.version }}
+          body: ${{ steps.changelog.outputs.changelog }}
+          draft: false
+          prerelease: false

.github/workflows/publish.yml

@@ -29,6 +29,26 @@ jobs:
       run: |
         curl -LsSf https://astral.sh/uv/install.sh | sh
         uv pip install build
+    - name: Git tag version
+      id: git_tag_version
+      run: |
+        # Extract the version from the tag (e.g., 'v1.0.0' becomes '1.0.0')
+        GIT_TAG_VERSION=${GITHUB_REF#refs/tags/v}
+        echo "GIT_TAG_VERSION=$GIT_TAG_VERSION" >> $GITHUB_ENV
+        echo "Version from Git tag: $GIT_TAG_VERSION"
+    - name: Citation version
+      id: citation_version
+      run: |
+        # Parse the version from the CITATION.cff file
+        CITATION_VERSION=$(grep '^version:' CITATION.cff | cut -d' ' -f2)
+        echo "CITATION_VERSION=$CITATION_VERSION" >> $GITHUB_ENV
+        echo "Version from CITATION.cff: $CITATION_VERSION"
+    - name: Compare versions
+      run: |
+        if [ "$GIT_TAG_VERSION" != "$CITATION_VERSION" ]; then
+          echo "Version mismatch: Git tag version is $GIT_TAG_VERSION, CITATION.cff version is $CITATION_VERSION"
+          exit 1
+        fi
     - name: Build package
       run: |
         git reset --hard HEAD

CITATION.cff

@@ -0,0 +1,86 @@
+cff-version: 1.2.0
+title: A converter plugin of NOMAD to convert NeXus data format to NOMAD metainfo
+message:
+  If you use this software, please cite it using the
+  metadata from this file.
+type: software
+version: 0.7.2
+authors:
+  - given-names: Andrea
+    family-names: Albino
+    orcid: 'https://orcid.org/0000-0001-9280-7431'
+  - given-names: Florian
+    family-names: Dobener
+    orcid: 'https://orcid.org/0000-0003-1987-6224'
+  - given-names: Lukas
+    family-names: Pielsticker
+    orcid: 'https://orcid.org/0000-0001-9361-8333'
+  - given-names: Markus
+    family-names: Kühbach
+    orcid: 'https://orcid.org/0000-0002-7117-5196'
+  - given-names: Rubel
+    family-names: Mozumder
+    orcid: 'https://orcid.org/0009-0007-5926-6646'
+  - given-names: Sandor
+    family-names: Brockhauser
+    orcid: 'https://orcid.org/0000-0002-9700-4803'
+  - given-names: Sherjeel
+    family-names: Shabih
+    orcid: 'https://orcid.org/0009-0008-6635-4465'
+  - given-names: Sebastian
+    family-names: Brückner
+    orcid: 'https://orcid.org/0000-0002-5969-847X'
+  - given-names: Tamás
+    family-names: Haraszti
+    orcid: 'https://orcid.org/0000-0002-7095-4358'
+  - given-names: Laurenz
+    family-names: Rettig
+    orcid: 'https://orcid.org/0000-0002-0725-6696'
+  - given-names: Lev
+    family-names: Ginzburg
+    orcid: 'https://orcid.org/0000-0001-8929-1040'
+  - given-names: José A.
+    family-names: Márquez
+    orcid: 'https://orcid.org/0000-0002-8173-2566'
+  - given-names: Ádám
+    family-names: Fekete
+    orcid: 'https://orcid.org/0000-0002-6263-897X'
+  - given-names: Theodore
+    family-names: Chang
+    orcid: 'https://orcid.org/0000-0002-4911-0230'
+
+
+add contact:
+    Ron,
+
+
+# NOTE: After publishing this software in zenodo, replace add DOI and URL
+# Each indivisual version has a own doi, but DOI should be the all version
+# doi that will always points to the latest version
+# of the release. Similarly, zenodo will provide single URL for the published
+# software.
+# doi: Not available yet
+repository-code: 'https://github.com/FAIRmat-NFDI/pynxtools'
+# url: Not available yet
+abstract:
+
+  pynxools is a python library that provides core functionalities for converting experimental
+  data, if the experiment specific reader plugin (e.g. pynxtools-stm for Scanning Tunneling
+  Microscopy, pynxtools-em for for Electron Microscopy) is integrated with, into NeXus-compliant
+  HDF5 file following NeXus application definition
+  (https://manual.nexusformat.org/classes/applications/index.html). During the data
+  conversion process it performs data verification (e.g. expected type of data) to ensure
+  compliance in accordance with NeXus application definition. In addition to its standalone
+  capabilities, pynxtools offers an interface for developing custom reader plugins to
+  convert experimental raw data into structured HDF5 formats. The library is also integrated
+  with the NOMAD platform, a distributed web-based system for managing materials science data,
+  allowing users to convert experimental data directly into the NOMAD metainfo format. The
+  resulting HDF5 files are parsed and stored in the NOMAD central database, ensuring that
+  the data remains findable, accessible, interoperable, and reusable (FAIR).
+
+  The work is a part of the FAIRmat project (project id 460197019) funded by the Deutsche
+  Forschungsgemeinschaft (DFG, German Research Foundation)
+  (https://gepris.dfg.de/gepris/projekt/460197019?language=en).
+
+
+license: Apache-2.0

pyproject.toml

@@ -62,6 +62,7 @@ dev = [
     "types-requests",
     "uv",
     "pre-commit",
+    "cffconvert",
 ]
 convert = [
     "pynxtools[apm,em,mpes,xps,stm,xrd,ellips,raman]",