set psi4 memory

openff/recharge/data/psi4/input.dat

@@ -1,3 +1,5 @@
+memory {{ memory_limit_gb }} GB
+
 molecule mol {
   noreorient
   nocom

openff/recharge/esp/_esp.py

@@ -112,6 +112,7 @@ def _generate(
         compute_esp: bool,
         compute_field: bool,
         n_threads: int,
+        memory_limit_gb: int,
     ) -> tuple[Quantity, Quantity | None, Quantity | None]:
         """The implementation of the public ``generate`` function which
         should return the ESP for the provided conformer.
@@ -157,6 +158,7 @@ def generate(
         compute_esp: bool = True,
         compute_field: bool = True,
         n_threads: int = 1,
+        memory_limit_gb: int = 1,
     ) -> tuple[Quantity, Quantity, Quantity | None, Quantity | None]:
         """Generate the electrostatic potential (ESP) on a grid defined by
         a provided set of settings.
@@ -203,6 +205,7 @@ def generate(
             compute_esp,
             compute_field,
             n_threads,
+            memory_limit_gb,
         )
 
         return conformer, grid, esp, electric_field

openff/recharge/esp/psi4.py

@@ -31,6 +31,7 @@ def _generate_input(
         minimize: bool,
         compute_esp: bool,
         compute_field: bool,
+        memory_limit_gb: int,
     ) -> str:
         """Generate the input files for Psi4.
 
@@ -102,6 +103,7 @@ def _generate_input(
             "dft_settings": settings.psi4_dft_grid_settings.value,
             "minimize": minimize,
             "properties": str(properties),
+            "memory_limit_gb": memory_limit_gb,
         }
 
         if enable_pcm:
@@ -133,12 +135,19 @@ def _generate(
         compute_esp: bool,
         compute_field: bool,
         n_threads: int,
+        memory_limit_gb: int,
     ) -> tuple[Quantity, Quantity | None, Quantity | None]:
         # Perform the calculation in a temporary directory
         with temporary_cd(directory):
             # Store the input file.
             input_contents = cls._generate_input(
-                molecule, conformer, settings, minimize, compute_esp, compute_field
+                molecule,
+                conformer,
+                settings,
+                minimize,
+                compute_esp,
+                compute_field,
+                memory_limit_gb,
             )
 
             with open("input.dat", "w") as file: