Added continuous integration

.flake8

@@ -0,0 +1,12 @@
+[flake8]
+max-line-length = 80
+ignore =
+  C901 # object names too complex
+  E111, E114 # four-space indents
+  E121 # line continuations
+  W503, W504 # line breaks around binary operators
+max-complexity = 18
+select = B,C,F,W,T4,B9
+exclude = 
+  .git,
+  __pycache__

.github/workflows/ci-build.yaml

@@ -0,0 +1,98 @@
+name: CI
+
+on:
+  # Trigger the workflow on push or pull request,
+  # only on the master or jax branches
+  push:
+    branches:
+      - master
+      - jax
+  pull_request:
+    branches:
+      - master
+      - jax
+  workflow_dispatch:
+
+jobs:
+  lint_and_typecheck:
+    runs-on: ubuntu-latest
+    strategy:
+      matrix:
+        python-version: [3.7]
+
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Get pip cache dir
+      id: pip-cache
+      run: |
+        python -m pip install --upgrade pip
+        echo "::set-output name=dir::$(pip cache dir)"
+    - name: pip cache
+      uses: actions/cache@v2
+      with:
+        path: ${{ steps.pip-cache.outputs.dir }}
+        key: ${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}
+        restore-keys: |
+          ${{ runner.os }}-pip-
+    - name: Install dependencies
+      run: |
+        pip install -e '.[testing]'
+    - name: Lint with flake8
+      run: |
+        flake8 .
+    - name: Lint with pylint
+      run: |
+        pylint ferminet
+    - name: Type check with pytype
+      run: |
+        pytype ferminet
+  build:
+    name: "build ${{ matrix.name-prefix }} (py ${{ matrix.python-version }} on ${{ matrix.os }})"
+    runs-on: ${{ matrix.os }}
+    strategy:
+      matrix:
+        include:
+          - name-prefix: "all tests"
+            python-version: 3.7
+            os: ubuntu-latest
+            package-overrides: "none"
+          - name-prefix: "all tests"
+            python-version: 3.8
+            os: ubuntu-latest
+            package-overrides: "none"
+          - name-prefix: "with internal numpy"
+            python-version: 3.6
+            os: ubuntu-latest
+            # Test with numpy version that matches Google-internal version
+            package-overrides: "numpy==1.16.4"
+    steps:
+    - uses: actions/checkout@v2
+    - name: Set up Python ${{ matrix.python-version }}
+      uses: actions/setup-python@v2
+      with:
+        python-version: ${{ matrix.python-version }}
+    - name: Get pip cache dir
+      id: pip-cache
+      run: |
+        python -m pip install --upgrade pip
+        echo "::set-output name=dir::$(pip cache dir)"
+    - name: pip cache
+      uses: actions/cache@v2
+      with:
+        path: ${{ steps.pip-cache.outputs.dir }}
+        key: ${{ runner.os }}-pip-${{ hashFiles('**/setup.py') }}
+        restore-keys: |
+          ${{ runner.os }}-pip-
+    - name: Install dependencies
+      run: |
+        pip install -e '.[testing]'
+        if [ ${{ matrix.package-overrides }} != none ]; then
+          pip install ${{ matrix.package-overrides }}
+        fi
+    - name: Run tests
+      run: |
+        python -m pytest

.gitignore

@@ -0,0 +1,2 @@
+*.pyc
+*.egg-info

README.md

@@ -36,7 +36,7 @@ details.
 The tests are easiest run using pytest:
 
 ```
-pip install pytest
+pip install -e '.[testing]'
 python -m pytest
 ```
 

ferminet/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2021 DeepMind Technologies Limited.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# https://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.

ferminet/configs/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2021 DeepMind Technologies Limited.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# https://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.

ferminet/hamiltonian.py

@@ -63,7 +63,7 @@ def potential_energy(r_ae, r_ee, atoms, charges):
     charges: Shape (natoms). Nuclear charges of the atoms.
   """
   v_ee = jnp.sum(jnp.triu(1 / r_ee[..., 0], k=1))
-  v_ae = -jnp.sum(charges / r_ae[..., 0])
+  v_ae = -jnp.sum(charges / r_ae[..., 0]) # pylint: disable=invalid-unary-operand-type
   r_aa = jnp.linalg.norm(atoms[None, ...] - atoms[:, None], axis=-1)
   v_aa = jnp.sum(
       jnp.triu((charges[None, ...] * charges[..., None]) / r_aa, k=1))

ferminet/utils/__init__.py

@@ -0,0 +1,13 @@
+# Copyright 2021 DeepMind Technologies Limited.
+#
+# Licensed under the Apache License, Version 2.0 (the "License");
+# you may not use this file except in compliance with the License.
+# You may obtain a copy of the License at
+#
+# https://www.apache.org/licenses/LICENSE-2.0
+#
+# Unless required by applicable law or agreed to in writing, software
+# distributed under the License is distributed on an "AS IS" BASIS,
+# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
+# See the License for the specific language governing permissions and
+# limitations under the License.