diff --git a/.github/workflows/pr.yml b/.github/workflows/pr.yml index 27f43c34..56df68fc 100644 --- a/.github/workflows/pr.yml +++ b/.github/workflows/pr.yml @@ -62,7 +62,7 @@ jobs: - name: Run test CLI calls for example run: | - set -e + set -ex dfpl train -f example/train.json if [ ! -d example/results_train/ ]; then echo "training result directory missing" >&2 @@ -94,12 +94,10 @@ jobs: echo "predict result directory missing" >&2 exit 1 fi - echo "result lines "$(wc -l preds_dmpnn/DMPNN_preds.csv) if [ "$(cat preds_dmpnn/DMPNN_preds.csv | wc -l)" -lt "6" ]; then echo "predict result should have at least 5 lines. But had only $(cat preds_dmpnn/DMPNN_preds.csv | wc -l)" >&2 exit 1 fi - - dfpl convert -f tests/data \ No newline at end of file + dfpl convert -f tests/data diff --git a/example/traingnn.json b/example/traingnn.json index 7a5a0712..714fa80a 100644 --- a/example/traingnn.json +++ b/example/traingnn.json @@ -9,6 +9,6 @@ "split_type": "random", "dataset_type": "classification", "smiles_columns": "smiles", - "extra_metrics": ["balanced_accuracy","auc","f1","mcc","recall","specificity","precision"], + "extra_metrics": ["balanced_accuracy","auc","f1","mcc","recall","precision"], "hidden_size": 256 -} \ No newline at end of file +} diff --git a/setup.py b/setup.py index 2e76e617..42c22c0c 100644 --- a/setup.py +++ b/setup.py @@ -29,9 +29,9 @@ "keras==2.9.0", "tensorflow-gpu==2.9.3", "wandb~=0.12.0", - "umap~=0.1.1", + "umap-learn~=0.1.1", "seaborn~=0.12.2", - "chemprop @ git+https://github.com/soulios/chemprop.git@1d73523e49aa28a90b74edc04aaf45d7e124e338", + "chemprop~=1.7.1", ], entry_points={"console_scripts": ["dfpl=dfpl.__main__:main"]}, )