Fix nomad dependency (#99)

.github/workflows/python-actions.yaml

@@ -1,9 +1,7 @@
-name: test
-
+name: install-and-test-workflow
 on: [push]
-
 jobs:
-  install-test:
+  install-and-test:
     runs-on: ubuntu-latest
     steps:
     - uses: actions/checkout@v3
@@ -14,13 +12,39 @@ jobs:
     - name: Install dependencies
       run: |
         pip install --upgrade pip
-        pip install .[dev]
+        # we need the latest nomad version for testing
+        pip install nomad-lab[infrastructure]@git+https://github.com/nomad-coe/nomad.git@develop
+        pip install '.[dev]' --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple
+        pip install coverage coveralls
     - name: mypy
       run: |
         python -m mypy --ignore-missing-imports --follow-imports=silent --no-strict-optional *parsers tests
     - name: Test with pytest
+      if: success() || failure()
       run: |
-        python -m pytest -sv tests
+        python -m coverage run -m pytest -sv tests
+    - name: Submit to coveralls
+      continue-on-error: true
+      env:
+        GITHUB_TOKEN: ${{ secrets.GITHUB_TOKEN }}
+      run: |
+        coveralls --service=github
+  build-and-install:
+    runs-on: ubuntu-latest
+    steps:
+    - uses: actions/checkout@v3
+    - name: Set up Python 3.9
+      uses: actions/setup-python@v2
+      with:
+        python-version: 3.9
+    - name: Build the package
+      run: |
+        pip install --upgrade pip
+        pip install build
+        python -m build --sdist
+    - name: Install the package
+      run: |
+        pip install dist/*.tar.gz --index-url https://gitlab.mpcdf.mpg.de/api/v4/projects/2187/packages/pypi/simple
   ruff:
     runs-on: ubuntu-latest
     steps:

pyproject.toml

@@ -3,38 +3,38 @@ requires = ["setuptools"]
 build-backend = "setuptools.build_meta"
 
 [project]
-name = 'atomisticparsers'
-version = '1.0'
-description = 'Collection of NOMAD parsers for atomistic codes.'
+name = "atomisticparsers"
+version = "1.0"
+description = "Collection of NOMAD parsers for atomistic codes."
 readme = "README.md"
 authors = [{ name = "The NOMAD Authors" }]
 license = { file = "LICENSE" }
 dependencies = [
-    'nomad-lab[infrastructure]@git+https://github.com/nomad-coe/nomad.git@develop',
+    "nomad-lab>=1.2.0",
     "nomad-schema-plugin-simulation-workflow@git+https://github.com/nomad-coe/nomad-schema-plugin-simulation-workflow.git@develop",
     "nomad-schema-plugin-run@git+https://github.com/nomad-coe/nomad-schema-plugin-run.git@develop",
     "simulationparsers@git+https://github.com/nomad-coe/simulation-parsers.git@develop",
-    'lxml==4.7.1',
-    'MDAnalysis',
-    'panedr==0.2',
-    'scipy>=1.7.1',
+    "lxml==4.7.1",
+    "MDAnalysis",
+    "panedr==0.2",
+    "scipy>=1.7.1",
 ]
 
 [project.urls]
 homepage = "https://github.com/nomad-coe/atomistic-parsers"
 
 [project.optional-dependencies]
 dev = [
-    'mypy==1.0.1',
-    'pylint==2.13.9',
-    'pylint_plugin_utils==0.7',
-    'pycodestyle==2.8.0',
-    'pytest>= 5.3.0, <= 8.0.2',
-    'pytest-timeout==1.4.2',
-    'pytest-cov==2.7.1',
-    'astroid>=2.5.1',
-    'typing-extensions==4.4.0',
-    'ruff==0.1.8'
+    "mypy==1.0.1",
+    "pylint==2.13.9",
+    "pylint_plugin_utils==0.7",
+    "pycodestyle==2.8.0",
+    "pytest>= 5.3.0, <= 8.0.2",
+    "pytest-timeout==1.4.2",
+    "pytest-cov==2.7.1",
+    "astroid>=2.5.1",
+    "typing-extensions==4.4.0",
+    "ruff==0.1.8"
 ]
 
 [tool.ruff]
@@ -67,4 +67,4 @@ include = [
 ] # package names should match these glob patterns (["*"] by default)
 
 [tool.setuptools.package-data]
-atomisticparsers = ['*/metadata.yaml', '*/README.md']
+atomisticparsers = ["*/metadata.yaml", "*/README.md"]