Merge pull request #57 from GeigerJ2/adis_tools-installable

Make `adis_tools` an installable package
materialdigital · Jan 29, 2025 · bd4552f · bd4552f
2 parents 08b2f53 + 98a4bbb
commit bd4552f
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Showing 10 changed files with 29 additions and 4 deletions.
diff --git a/.github/workflows/aiida.yml b/.github/workflows/aiida.yml
@@ -9,7 +9,7 @@ jobs:
   build:
 
     runs-on: ubuntu-latest
-    
+
     steps:
     - uses: actions/checkout@v4
     - uses: conda-incubator/setup-miniconda@v3
@@ -22,6 +22,7 @@ jobs:
       shell: bash -l {0}
       run: |
         pip install -e aiida_qe_basic
+        pip install -e adis_tools
         conda install -c conda-forge jupyter papermill
         verdi presto
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo

diff --git a/.github/workflows/basic.yml b/.github/workflows/basic.yml
@@ -9,7 +9,7 @@ jobs:
   build:
 
     runs-on: ubuntu-latest
-    
+
     steps:
     - uses: actions/checkout@v4
     - uses: conda-incubator/setup-miniconda@v3
@@ -22,6 +22,7 @@ jobs:
       shell: bash -l {0}
       run: |
         pip install -e aiida_qe_basic
+        pip install -e adis_tools
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
         papermill basic.ipynb basic-out.ipynb -k "python3"
diff --git a/.github/workflows/jobflow.yml b/.github/workflows/jobflow.yml
@@ -9,7 +9,7 @@ jobs:
   build:
 
     runs-on: ubuntu-latest
-    
+
     steps:
     - uses: actions/checkout@v4
     - uses: conda-incubator/setup-miniconda@v3
@@ -22,6 +22,7 @@ jobs:
       shell: bash -l {0}
       run: |
         pip install -e aiida_qe_basic
+        pip install -e adis_tools
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
         papermill jobflow.ipynb jobflow-out.ipynb -k "python3"
diff --git a/.github/workflows/pyiron.yml b/.github/workflows/pyiron.yml
@@ -9,7 +9,7 @@ jobs:
   build:
 
     runs-on: ubuntu-latest
-    
+
     steps:
     - uses: actions/checkout@v4
     - uses: conda-incubator/setup-miniconda@v3
@@ -22,6 +22,7 @@ jobs:
       shell: bash -l {0}
       run: |
         pip install -e aiida_qe_basic
+        pip install -e adis_tools
         conda install -c conda-forge jupyter papermill
         export ESPRESSO_PSEUDO=$(pwd)/espresso/pseudo
         papermill pyiron_base.ipynb pyiron_base-out.ipynb -k "python3"
diff --git a/adis_tools/pyproject.toml b/adis_tools/pyproject.toml
@@ -0,0 +1,20 @@
+[build-system]
+requires = ["hatchling"]
+build-backend = "hatchling.build"
+
+[project]
+name = "adis_tools"
+version = "0.0.1"
+description = "Common functions for the  Ab initio Description of Iron and Steel (ADIS2023): Digitalization and Workflows workshop"
+authors = [
+  { name = "Jan Janssen", email = "[email protected]" },
+  { name = "Janine George", email = "[email protected]" },
+  { name = "Marnik Bercx", email = "[email protected]" },
+  { name = "Christina Ertural", email = "[email protected]" },
+  { name = "Joerg Schaarschmidt", email = "[email protected]" },
+  { name = "Sam Dareska" },
+  { name = "Leopold Talirz", email = "[email protected]" },
+  { name = "Julian Geiger", email = "[email protected]" },
+]
+license = { text = "MIT" }
+dependencies = ["numpy", "xmlschema", "qe_tools", "ase"]
diff --git a/adis_tools/__init__.py → adis_tools/src/adis_tools/__init__.py b/adis_tools/__init__.py → adis_tools/src/adis_tools/__init__.py
diff --git a/adis_tools/parsers.py → adis_tools/src/adis_tools/parsers.py b/adis_tools/parsers.py → adis_tools/src/adis_tools/parsers.py
diff --git a/adis_tools/schemas/__init__.py → ..._tools/src/adis_tools/schemas/__init__.py b/adis_tools/schemas/__init__.py → ..._tools/src/adis_tools/schemas/__init__.py
diff --git a/adis_tools/schemas/qes_230310.xsd → ...ols/src/adis_tools/schemas/qes_230310.xsd b/adis_tools/schemas/qes_230310.xsd → ...ols/src/adis_tools/schemas/qes_230310.xsd
diff --git a/postBuild b/postBuild
@@ -1,2 +1,3 @@
 pip install -e aiida_qe_basic
+pip install -e adis_tools
 verdi presto