From bdd1774bd1cf8c81d0bb984a061ec508df77b453 Mon Sep 17 00:00:00 2001
From: Arian Jamasb <arjamasb@gmail.com>
Date: Fri, 9 Dec 2022 10:44:49 -0500
Subject: [PATCH 1/4] Add simple CI

---
 .github/workflows/build.yaml | 45 ++++++++++++++++++++++++++++++++++++
 1 file changed, 45 insertions(+)
 create mode 100644 .github/workflows/build.yaml

diff --git a/.github/workflows/build.yaml b/.github/workflows/build.yaml
new file mode 100644
index 0000000..a53b6f3
--- /dev/null
+++ b/.github/workflows/build.yaml
@@ -0,0 +1,45 @@
+name: build
+
+on:
+  push:
+    paths-ignore:
+      - "README.md"
+      - "docs/**"
+
+  pull_request:
+    paths-ignore:
+      - "README.md"
+      - "docs/*"
+      - "CHANGELOG.md"
+      - "CONTRIBUTORS.md"
+      - "CONTRIBUTING.md"
+      - "imgs/"
+
+jobs:
+  build_cpu:
+    runs-on: ubuntu-18.04
+    strategy:
+      matrix:
+        python-version: [3.7, 3.8, 3.9, 3.11]
+    steps:
+      - name: Checkout repository
+        uses: actions/checkout@v2
+        # See: https://github.com/marketplace/actions/setup-conda
+      - name: Setup anaconda
+        uses: s-weigand/setup-conda@v1
+        with:
+          python-version: ${{ matrix.python-version }}
+          conda-channels: "conda-forge"
+
+      - name: Install GAUCHE
+        run: pip install -e .
+      - name: Install rnxfp
+        run: pip install --no-deps rxnfp
+      - name: Install drfp
+        run: pip install --no-deps drfp
+      - name: Install transformers
+        run: pip install transformers
+      - name: Run unit tests and generate coverage report
+        run: pytest .
+      - name: Test notebook execution
+        run: pytest --nbval-lax notebooks/ --current-env
\ No newline at end of file

From c2953fc8fdf4fac7457df279f0eed447022b038e Mon Sep 17 00:00:00 2001
From: Arian Jamasb <arjamasb@gmail.com>
Date: Fri, 9 Dec 2022 10:49:57 -0500
Subject: [PATCH 2/4] rm 3.7 support from tests

---
 .github/workflows/build.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/.github/workflows/build.yaml b/.github/workflows/build.yaml
index a53b6f3..150a58b 100644
--- a/.github/workflows/build.yaml
+++ b/.github/workflows/build.yaml
@@ -20,7 +20,7 @@ jobs:
     runs-on: ubuntu-18.04
     strategy:
       matrix:
-        python-version: [3.7, 3.8, 3.9, 3.11]
+        python-version: [3.8, 3.9, 3.11]
     steps:
       - name: Checkout repository
         uses: actions/checkout@v2

From 1e2bce12ee098e19f9386051c814c8a6c8531274 Mon Sep 17 00:00:00 2001
From: Arian Jamasb <arjamasb@gmail.com>
Date: Fri, 9 Dec 2022 11:08:33 -0500
Subject: [PATCH 3/4] Fix updated module path in test & add GPFlow dependency

---
 requirements.txt                                              | 1 +
 tests/test_kernels/test_gnn_kernels/test_pretrained_kernel.py | 2 +-
 2 files changed, 2 insertions(+), 1 deletion(-)

diff --git a/requirements.txt b/requirements.txt
index bb94610..e4124fb 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -8,3 +8,4 @@ pytest
 tqdm
 selfies
 graphein==1.4.0
+gpflow
\ No newline at end of file
diff --git a/tests/test_kernels/test_gnn_kernels/test_pretrained_kernel.py b/tests/test_kernels/test_gnn_kernels/test_pretrained_kernel.py
index ee0cae2..8a39d5d 100644
--- a/tests/test_kernels/test_gnn_kernels/test_pretrained_kernel.py
+++ b/tests/test_kernels/test_gnn_kernels/test_pretrained_kernel.py
@@ -10,7 +10,7 @@
 import pytest
 import torch
 from gauche.dataloader import DataLoaderMP
-from gauche.kernels.gnn_kernels.hu_iclr_2020 import GNN, mol_to_pyg
+from gauche.kernels.gnn_kernels.pretrained_kernel import GNN, mol_to_pyg
 from rdkit.Chem import MolFromSmiles
 from torch_geometric.data import Batch
 

From b7be3b3e2a27b55c78635717bfd88d6644f870e8 Mon Sep 17 00:00:00 2001
From: Arian Jamasb <arjamasb@gmail.com>
Date: Mon, 23 Jan 2023 16:48:42 +0000
Subject: [PATCH 4/4] actually resolve merge

---
 .requirements/base.in | 11 -----------
 1 file changed, 11 deletions(-)

diff --git a/.requirements/base.in b/.requirements/base.in
index 90d8516..2b4a265 100644
--- a/.requirements/base.in
+++ b/.requirements/base.in
@@ -1,4 +1,3 @@
-<<<<<<< HEAD:requirements.txt
 numpy
 pandas
 scikit-learn
@@ -10,13 +9,3 @@ tqdm
 selfies
 graphein==1.4.0
 gpflow
-=======
-numpy
-pandas
-scikit-learn
-rdkit
-tqdm
-selfies
-graphein==1.4.0
-gpytorch
->>>>>>> main:.requirements/base.in