diff --git a/docs/source/index.rst b/docs/source/index.rst index 39bd7d6..042c400 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -80,20 +80,20 @@ TODO Enable users to make predictions from the command line. - .. card:: 2️⃣ Support more architectures + .. card:: 2️⃣ Add pretrained models :text-align: center - This might require the usage of |pyg|. + Enable users to fine-tune models trained on large data. - .. card:: 3️⃣ Extend featurization + .. card:: 3️⃣ Support more architectures :text-align: center - Add more featurization options. These should be fast! + This might require the usage of |pyg|. - .. card:: 4️⃣ Add pretrained models + .. card:: 4️⃣ Extend featurization :text-align: center - Enable users to fine-tune models trained on large data. + Add more featurization options. These should be fast! Contributing ------------ @@ -117,10 +117,6 @@ discussions. Citing ------ -.. admonition:: Citation - - Here is the text for citation. - If you use AIdosrb in your research, please consider citing the following work:: Currently, not available. diff --git a/src/aidsorb/datamodules.py b/src/aidsorb/datamodules.py index 06ef90d..2f5e7d3 100644 --- a/src/aidsorb/datamodules.py +++ b/src/aidsorb/datamodules.py @@ -45,7 +45,8 @@ class PCDDataModule(L.LightningDataModule): directory structure with :func:`~aidsorb.data.prepare_data`. .. todo:: - Add support for ``predict_dataloader``. + * Add support for ``predict_dataloader``. + * Add option ``drop_last`` for ``train_dataloader``. Parameters ---------- diff --git a/src/aidsorb/litmodels.py b/src/aidsorb/litmodels.py index 9590d61..b5e2c30 100644 --- a/src/aidsorb/litmodels.py +++ b/src/aidsorb/litmodels.py @@ -26,7 +26,7 @@ class PointLit(L.LightningModule): r""" - :class:`~lightning.LightningModule` for :class:`aidsorb.models`. + ``LightningModule`` for :class:`aidsorb.models`. .. _loss functions: https://pytorch.org/docs/stable/nn.html#loss-functions .. _monitor: https://lightning.ai/docs/pytorch/stable/api/lightning.pytorch.callbacks.ModelCheckpoint.html#modelcheckpoint @@ -107,9 +107,9 @@ def training_step(self, batch, batch_idx): Also, make predictions that will be used on epoch-level operations. .. note:: - The ``BatchNorm`` and ``Dropout`` are set in inference mode during - predictions, so an accurate estimate of training performance is - reported. + Inference mode is enabled during predictions, so an accurate + estimate of training performance (e.g. when using + :class:`~torch.nn.Dropout`) is reported. """ assert self.training assert torch.is_grad_enabled() diff --git a/tests/test_utils.py b/tests/test_utils.py index 805b574..e8cfce9 100644 --- a/tests/test_utils.py +++ b/tests/test_utils.py @@ -52,7 +52,7 @@ def test_features(self): ) self.assertEqual(name, 'H2O') - self.assertTrue(np.all(pcd == water)) + self.assertTrue(np.array_equal(pcd, water)) class TestPCDFromFiles(unittest.TestCase):