Merge branch 'fixing-tests'

Author: herbertludowieg

.github/workflows/branch.yml

@@ -1,7 +1,9 @@
 name: Branch
 
 on:
-  pull_request:
+  push:
+    branches-ignore:
+      - [master, main]
 
 concurrency:
   group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}

.github/workflows/pull-request.yml

@@ -0,0 +1,56 @@
+name: Branch
+
+on:
+  pull_request:
+
+concurrency:
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
+jobs:
+
+  support-matrix:
+    runs-on: ubuntu-latest
+    outputs:
+      matrix: ${{ steps.set-matrix.outputs.matrix }}
+    steps:
+      - uses: actions/checkout@v2
+      - id: set-matrix
+        run: echo "::set-output name=matrix::$(python cicd-matrix.py)"
+
+  coverage-artifact-name:
+    runs-on: ubuntu-latest
+    outputs:
+      ref: ${{ steps.get-ref.outputs.ref }}
+    steps:
+      - id: get-ref
+        run: |
+          ref=${{ github.ref }}
+          echo "::set-output name=ref::${ref////-}"
+
+  run-tests:
+    needs: [ support-matrix, coverage-artifact-name ]
+    name: Test Python ${{ matrix.python-version }} on ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
+    strategy:
+      fail-fast: false
+      matrix:
+        os: ${{ fromJson(needs.support-matrix.outputs.matrix).os }}
+        python-version: ${{ fromJson(needs.support-matrix.outputs.matrix).python-version }}
+    steps:
+      - uses: actions/checkout@v2
+      - uses: actions/setup-python@v2
+        with:
+          python-version: ${{ matrix.python-version }}
+      - uses: actions/cache@v2
+        with:
+          path: ${{ env.pythonLocation }}
+          key: ${{ runner.os }}-${{ matrix.python-version }}-${{ hashFiles('requirements.txt') }}-${{ hashFiles('requirements.dev.txt') }}
+      - name: Install Dependencies
+        run: |
+          pip install --upgrade --upgrade-strategy eager -r requirements.txt -r requirements.dev.txt -e .
+      - name: Run Tests
+        uses: ./.github/workflows/run-tests
+        with:
+          coverage-artifact-name: code-coverage
+

exatomic/core/basis.py

@@ -119,14 +119,16 @@ def spherical_by_shell(self, program, spherical=True):
     def functions_by_shell(self):
         """Return a series of n functions per (set, L).
         This does not include degenerate functions."""
-        obj = self.groupby(self._indexes)['shell'].nunique()
+        obj = self._revert_categories(inplace=False)
+        obj = obj.groupby(self._indexes)['shell'].nunique()
         obj.index.set_names(self._indexes, inplace=True)
         return obj
 
     def primitives_by_shell(self):
         """Return a series of n primitives per (set, L).
         This does not include degenerate primitives."""
-        obj = self.groupby(self._indexes)['alpha'].nunique()
+        obj = self._revert_categories(inplace=False)
+        obj = obj.groupby(self._indexes)['alpha'].nunique()
         obj.index.set_names(self._indexes, inplace=True)
         return obj
 

exatomic/exa/core/numerical.py

@@ -46,10 +46,6 @@ def slice_naive(self, key):
         key = check_key(self, key)
         return cls(self.loc[key])
 
-    def __repr__(self):
-        name = '.'.join([self.__module__, self.__class__.__name__])
-        return '{0}{1}'.format(name, self.shape)
-
     def __str__(self):
         return self.__repr__()
 
@@ -193,13 +189,20 @@ def copy(self, *args, **kwargs):
         cls = self.__class__    # Note that type conversion does not perform copy
         return cls(pd.DataFrame(self).copy(*args, **kwargs))
 
-    def _revert_categories(self):
+    def _revert_categories(self, inplace=True):
         """
         Inplace conversion to categories.
         """
-        for column, dtype in self._categories.items():
-            if column in self.columns:
-                self[column] = self[column].astype(dtype)
+        if inplace:
+            for column, dtype in self._categories.items():
+                if column in self.columns:
+                    self[column] = self[column].astype(dtype)
+        else:
+            copy = self.copy()
+            for column, dtype in copy._categories.items():
+                if column in copy.columns:
+                    copy[column] = copy[column].astype(dtype)
+            return copy
 
     def _set_categories(self):
         """

requirements.txt

@@ -1,7 +1,7 @@
 PyYAML>=3.0
 bokeh
 h5py>=3.4.0
-ipywidgets>=7.0
+ipywidgets>=7.0,<8.0
 matplotlib>=3.0
 networkx>=2.0
 numba>=0.50