Merge main

.github/workflows/publish_data.yml

@@ -22,20 +22,46 @@ jobs:
     steps:
       - name: Checkout
         uses: actions/checkout@v4
-      - name: Run pwd
+
+      - name: Determine if this is a pre-release test run
         run: |
-          pwd
+          if [ "${{ github.event.release.prerelease }}" = "true" ]; then
+            echo "Setting IS_TEST_SUBMIT for prerelease"
+            echo "IS_TEST_SUBMIT=true" >> $GITHUB_ENV
+          else
+            echo "Setting IS_TEST_SUBMIT for official release"
+            echo "IS_TEST_SUBMIT=false" >> $GITHUB_ENV
+          fi
+
+      - name: Install Python
+        uses: actions/setup-python@v4
+        with:
+          python-version: '3.10' 
+
+      - name: Install Dependencies
+        run: pip install -r 0_interlayer_energy/hdftools_requirements.txt
+
+      - name: Create HDF5 files
+        working-directory: ./0_interlayer_energy/data
+        run:  python hdf_tools.py
+
       - name: Push and Publish Step
-        uses: materials-data-facility/publish-action@v1
+        uses: materials-data-facility/[email protected]
+        id: push_publish
         with:
           globus_auth_client_id: ${{ env.GLOBUS_CLIENT_ID }}
           globus_auth_secret: ${{ env.GLOBUS_CLIENT_SECRET }}
-          files_to_publish: "./O_interlayer_energy/data/qmc.csv"
-          mdf_source_id: ""
-          mdf_title: "Test"
-          mdf_authors: "Shriram, Ben"
-          mdf_affiliations: "UIUC, NCSA"
+          mdf_source_id: "_test_krongchon_registrydependent_potential_carlo_v1.1"
+          mdf_title: "Registry-dependent potential energy and lattice corrugation of twisted bilayer graphene from quantum Monte Carlo"
+          mdf_authors: "Kittithat Krongchon, Tawfiqur Rakib, Shivesh Pathak,  Elif Ertekin,  Harley T. Johnson, Lucas K. Wagner"
+          mdf_affiliations: "University of Illinois Urbana Champaign"
           mdf_publication_year: "2023"
+          related_dois: "10.1103/PhysRevB.108.235403"
+
+          paths_to_publish: "0_interlayer_energy/data"
+
+          is_test: ${{ env.IS_TEST_SUBMIT }}
+
           staging_object_store_url: ${{ env.AWS_ENDPOINT_URL }}
           aws_access_key_id: ${{ env.AWS_ACCESS_KEY_ID }}
           aws_secret_access_key: ${{ env.AWS_SECRET_ACCESS_KEY }}

.gitignore

@@ -0,0 +1,3 @@
+.venv/
+secrets.env
+

0_interlayer_energy/hdftools_requirements.txt

@@ -0,0 +1,4 @@
+ase==3.22.1
+h5py==3.10.0
+pandas==2.1.4
+numpy==1.26.3