update pytorch-lightning version

Author: Jake Smith

env.yml

@@ -29,7 +29,7 @@ dependencies:
 - tqdm
 - python-lmdb
 - scipy
-- pytorch-lightning=1.3.8
+- pytorch-lightning=1.6.1
 - pip:
   - aiohttp==3.9.2
   - hydra-core
@@ -38,4 +38,4 @@ dependencies:
   - wandb
   - mendeleev
   - mofchecker
-name: mofdiff
+name: mofdiff_new

mofdiff/data/datamodule.py

@@ -88,6 +88,8 @@ def __init__(
         self.get_scaler(scaler_path)
         self.type_mapper = None
 
+        self.prepare_data_per_node = True
+
     def get_type_mapper(self, type_mapper_path=None):
         if type_mapper_path is None:
             unique_atom_types = torch.unique(
@@ -112,7 +114,7 @@ def get_scaler(self, scaler_path):
                 self.datasets.train, bb_encoder=self.bb_encoder
             )
 
-            if "scaled_lattice" in self.train_dataset.cached_data[0].keys:
+            if "scaled_lattice" in self.train_dataset.cached_data[0].keys():
                 self.lattice_scaler = get_scaler_from_data_list(
                     self.train_dataset.cached_data, key="scaled_lattice"
                 )
@@ -188,4 +190,4 @@ def __repr__(self) -> str:
             f"{self.datasets=}, "
             f"{self.num_workers=}, "
             f"{self.batch_size=})"
-        )
+        )

mofdiff/scripts/train.py

@@ -54,7 +54,7 @@ def build_callbacks(cfg: DictConfig) -> List[Callback]:
                 save_top_k=cfg.train.model_checkpoints.save_top_k,
                 save_last=cfg.train.model_checkpoints.save_last,
                 verbose=cfg.train.model_checkpoints.verbose,
-                every_n_val_epochs=cfg.train.model_checkpoints.every_n_val_epochs,
+                every_n_epochs=cfg.train.model_checkpoints.every_n_epochs,
                 filename="{epoch}-{val_loss:.2f}",
             )
         )

requirements.txt

@@ -54,6 +54,7 @@ MarkupSafe==2.1.4
 matplotlib==3.8.2
 mendeleev==0.15.0
 mofchecker==0.9.6
+mofdiff==1.0.0
 monty==2024.1.26
 mpmath==1.3.0
 multidict==6.0.4
@@ -85,7 +86,7 @@ pyasn1-modules==0.3.0
 pybind11==2.11.1
 pybtex==0.24.0
 pycparser==2.21
-pyDeprecate==0.3.0
+pyDeprecate==0.3.2
 pyeqeq==0.0.10
 pyfiglet==0.8.post1
 Pygments==2.17.2
@@ -98,10 +99,10 @@ PyQt5-sip==12.12.2
 PySocks==1.7.1
 python-dateutil==2.8.2
 python-dotenv==1.0.1
-pytorch-lightning==1.3.8
+pytorch-lightning==1.6.1
 pytz==2023.4
 pyu2f==0.1.5
-PyYAML==5.4.1
+PyYAML==6.0.1
 quippy-ase==0.9+gitnone
 requests==2.31.0
 requests-oauthlib==1.3.1
@@ -112,7 +113,7 @@ scikit-learn==1.4.0
 scipy==1.12.0
 sentry-sdk==1.40.0
 setproctitle==1.3.3
-setuptools==69.0.3
+setuptools==59.5.0
 sip==6.7.12
 six==1.16.0
 smmap==5.0.1