Add initial HREMD checkpointing (#6)

Psivant · Mar 24, 2024 · 8eda2f0 · 8eda2f0
1 parent b09cba6
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diff --git a/README.md b/README.md
@@ -38,7 +38,7 @@ mamba install -c conda-forge femto
 If you are running with MPI on an HPC cluster, you may need to instruct conda to use your local installation
 depending on your setup
 
-```sheel
+```shell
 mamba install -c conda-forge femto "openmpi=4.1.5=*external*"
 ```
 

diff --git a/femto/md/config.py b/femto/md/config.py
@@ -324,6 +324,11 @@ class HREMD(BaseModel):
         description="The number of cycles to run before saving the current replica "
         "states to DCD trajectory files. If ``None``, no trajectories will be saved.",
     )
+    checkpoint_interval: int | None = pydantic.Field(
+        None,
+        description="The number of cycles to run before saving the current replica "
+        "states to checkpoint files. If ``None``, no checkpoints will be saved.",
+    )
 
 
 def merge_configs(*configs: _T) -> dict[str, typing.Any]: