Merge pull request #123 from pyiron/output_modul

Separate module for output classes

atomistics/calculators/lammps/calculator.py

@@ -25,7 +25,7 @@
     LAMMPS_RUN,
     LAMMPS_MINIMIZE_VOLUME,
 )
-from atomistics.calculators.lammps.helpers import quantities
+from atomistics.calculators.lammps.output import LammpsMDOutput, LammpsStaticOutput
 
 if TYPE_CHECKING:
     from ase import Atoms
@@ -113,7 +113,7 @@ def calc_static_with_lammps(
     structure,
     potential_dataframe,
     lmp=None,
-    quantities=("energy", "forces", "stress"),
+    quantities=LammpsStaticOutput.fields(),
     **kwargs,
 ):
     template_str = LAMMPS_THERMO_STYLE + "\n" + LAMMPS_THERMO + "\n" + LAMMPS_RUN
@@ -127,12 +127,7 @@ def calc_static_with_lammps(
         lmp=lmp,
         **kwargs,
     )
-    interactive_getter_dict = {
-        "forces": lmp_instance.interactive_forces_getter,
-        "energy": lmp_instance.interactive_energy_pot_getter,
-        "stress": lmp_instance.interactive_pressures_getter,
-    }
-    result_dict = {q: interactive_getter_dict[q]() for q in quantities}
+    result_dict = LammpsStaticOutput.get(lmp_instance, *quantities)
     lammps_shutdown(lmp_instance=lmp_instance, close_instance=lmp is None)
     return result_dict
 
@@ -149,7 +144,7 @@ def calc_molecular_dynamics_nvt_with_lammps(
     seed=4928459,
     dist="gaussian",
     lmp=None,
-    quantities=quantities,
+    quantities=LammpsMDOutput.fields(),
     **kwargs,
 ):
     init_str = (
@@ -206,7 +201,7 @@ def calc_molecular_dynamics_npt_with_lammps(
     seed=4928459,
     dist="gaussian",
     lmp=None,
-    quantities=quantities,
+    quantities=LammpsMDOutput.fields(),
     **kwargs,
 ):
     init_str = (
@@ -264,7 +259,7 @@ def calc_molecular_dynamics_nph_with_lammps(
     seed=4928459,
     dist="gaussian",
     lmp=None,
-    quantities=quantities,
+    quantities=LammpsMDOutput.fields(),
     **kwargs,
 ):
     init_str = (

atomistics/calculators/lammps/helpers.py

@@ -1,35 +1,11 @@
 from __future__ import annotations
 
-import dataclasses
-
 from jinja2 import Template
 import numpy as np
 from pylammpsmpi import LammpsASELibrary
 
 from atomistics.calculators.lammps.potential import validate_potential_dataframe
-
-
-@dataclasses.dataclass
-class LammpsQuantityGetter:
-    positions: callable = LammpsASELibrary.interactive_positions_getter
-    cell: callable = LammpsASELibrary.interactive_cells_getter
-    forces: callable = LammpsASELibrary.interactive_forces_getter
-    temperature: callable = LammpsASELibrary.interactive_temperatures_getter
-    energy_pot: callable = LammpsASELibrary.interactive_energy_pot_getter
-    energy_tot: callable = LammpsASELibrary.interactive_energy_tot_getter
-    pressure: callable = LammpsASELibrary.interactive_pressures_getter
-    velocities: callable = LammpsASELibrary.interactive_velocities_getter
-
-    @classmethod
-    def fields(cls):
-        return tuple(field.name for field in dataclasses.fields(cls))
-
-    def __call__(self, engine: LammpsASELibrary, quantity: str):
-        return getattr(self, quantity)(engine)
-
-
-quantity_getter = LammpsQuantityGetter()
-quantities = quantity_getter.fields()
+from atomistics.calculators.lammps.output import LammpsMDOutput
 
 
 def lammps_run(structure, potential_dataframe, input_template=None, lmp=None, **kwargs):
@@ -65,20 +41,19 @@ def lammps_calc_md_step(
     lmp_instance,
     run_str,
     run,
-    quantities=quantities,
+    quantities=LammpsMDOutput.fields(),
 ):
     run_str_rendered = Template(run_str).render(run=run)
     lmp_instance.interactive_lib_command(run_str_rendered)
-    # return {q: getattr(LammpsQuantityGetter, q)(lmp_instance) for q in quantities}
-    return {q: quantity_getter(lmp_instance, q) for q in quantities}
+    return LammpsMDOutput.get(lmp_instance, *quantities)
 
 
 def lammps_calc_md(
     lmp_instance,
     run_str,
     run,
     thermo,
-    quantities=quantities,
+    quantities=LammpsMDOutput.fields(),
 ):
     results_lst = [
         lammps_calc_md_step(

atomistics/calculators/lammps/output.py

@@ -0,0 +1,33 @@
+import dataclasses
+
+from pylammpsmpi import LammpsASELibrary
+
+
+@dataclasses.dataclass
+class LammpsOutput:
+    @classmethod
+    def fields(cls):
+        return tuple(field.name for field in dataclasses.fields(cls))
+
+    @classmethod
+    def get(cls, engine: LammpsASELibrary, *quantities: str) -> dict:
+        return {q: getattr(cls, q)(engine) for q in quantities}
+
+
+@dataclasses.dataclass
+class LammpsMDOutput(LammpsOutput):
+    positions: callable = LammpsASELibrary.interactive_positions_getter
+    cell: callable = LammpsASELibrary.interactive_cells_getter
+    forces: callable = LammpsASELibrary.interactive_forces_getter
+    temperature: callable = LammpsASELibrary.interactive_temperatures_getter
+    energy_pot: callable = LammpsASELibrary.interactive_energy_pot_getter
+    energy_tot: callable = LammpsASELibrary.interactive_energy_tot_getter
+    pressure: callable = LammpsASELibrary.interactive_pressures_getter
+    velocities: callable = LammpsASELibrary.interactive_velocities_getter
+
+
+@dataclasses.dataclass
+class LammpsStaticOutput(LammpsOutput):
+    forces: callable = LammpsASELibrary.interactive_forces_getter
+    energy: callable = LammpsASELibrary.interactive_energy_pot_getter
+    stress: callable = LammpsASELibrary.interactive_pressures_getter