Rename classes

atomistics/calculators/ase.py

@@ -28,7 +28,7 @@ def get_stress(self):
         return self.structure.get_stress(voigt=False)
 
 
-ASEStaticOutput = OutputStatic(
+ASEOutputStatic = OutputStatic(
     forces=ASEExecutor.get_forces,
     energy=ASEExecutor.get_energy,
     stress=ASEExecutor.get_stress,
@@ -81,7 +81,7 @@ def calc_static_with_ase(
     ase_calculator,
     quantities=OutputStatic.fields(),
 ):
-    return ASEStaticOutput.get(
+    return ASEOutputStatic.get(
         ASEExecutor(ase_structure=structure, ase_calculator=ase_calculator), *quantities
     )
 

atomistics/calculators/lammps/calculator.py

@@ -25,7 +25,7 @@
     LAMMPS_RUN,
     LAMMPS_MINIMIZE_VOLUME,
 )
-from atomistics.calculators.lammps.output import LammpsMDOutput, LammpsStaticOutput
+from atomistics.calculators.lammps.output import LammpsOutputMolecularDynamics, LammpsOutputStatic
 
 if TYPE_CHECKING:
     from ase import Atoms
@@ -113,7 +113,7 @@ def calc_static_with_lammps(
     structure,
     potential_dataframe,
     lmp=None,
-    quantities=LammpsStaticOutput.fields(),
+    quantities=LammpsOutputStatic.fields(),
     **kwargs,
 ):
     template_str = LAMMPS_THERMO_STYLE + "\n" + LAMMPS_THERMO + "\n" + LAMMPS_RUN
@@ -127,7 +127,7 @@ def calc_static_with_lammps(
         lmp=lmp,
         **kwargs,
     )
-    result_dict = LammpsStaticOutput.get(lmp_instance, *quantities)
+    result_dict = LammpsOutputStatic.get(lmp_instance, *quantities)
     lammps_shutdown(lmp_instance=lmp_instance, close_instance=lmp is None)
     return result_dict
 
@@ -144,7 +144,7 @@ def calc_molecular_dynamics_nvt_with_lammps(
     seed=4928459,
     dist="gaussian",
     lmp=None,
-    quantities=LammpsMDOutput.fields(),
+    quantities=LammpsOutputMolecularDynamics.fields(),
     **kwargs,
 ):
     init_str = (
@@ -201,7 +201,7 @@ def calc_molecular_dynamics_npt_with_lammps(
     seed=4928459,
     dist="gaussian",
     lmp=None,
-    quantities=LammpsMDOutput.fields(),
+    quantities=LammpsOutputMolecularDynamics.fields(),
     **kwargs,
 ):
     init_str = (
@@ -259,7 +259,7 @@ def calc_molecular_dynamics_nph_with_lammps(
     seed=4928459,
     dist="gaussian",
     lmp=None,
-    quantities=LammpsMDOutput.fields(),
+    quantities=LammpsOutputMolecularDynamics.fields(),
     **kwargs,
 ):
     init_str = (

atomistics/calculators/lammps/helpers.py

@@ -5,7 +5,7 @@
 from pylammpsmpi import LammpsASELibrary
 
 from atomistics.calculators.lammps.potential import validate_potential_dataframe
-from atomistics.calculators.lammps.output import LammpsMDOutput
+from atomistics.calculators.lammps.output import LammpsOutputMolecularDynamics
 
 
 def lammps_run(structure, potential_dataframe, input_template=None, lmp=None, **kwargs):
@@ -41,19 +41,19 @@ def lammps_calc_md_step(
     lmp_instance,
     run_str,
     run,
-    quantities=LammpsMDOutput.fields(),
+    quantities=LammpsOutputMolecularDynamics.fields(),
 ):
     run_str_rendered = Template(run_str).render(run=run)
     lmp_instance.interactive_lib_command(run_str_rendered)
-    return LammpsMDOutput.get(lmp_instance, *quantities)
+    return LammpsOutputMolecularDynamics.get(lmp_instance, *quantities)
 
 
 def lammps_calc_md(
     lmp_instance,
     run_str,
     run,
     thermo,
-    quantities=LammpsMDOutput.fields(),
+    quantities=LammpsOutputMolecularDynamics.fields(),
 ):
     results_lst = [
         lammps_calc_md_step(

atomistics/calculators/lammps/output.py

@@ -2,12 +2,12 @@
 from pylammpsmpi import LammpsASELibrary
 
 
-LammpsStaticOutput = OutputStatic(
+LammpsOutputStatic = OutputStatic(
     forces=LammpsASELibrary.interactive_forces_getter,
     energy=LammpsASELibrary.interactive_energy_pot_getter,
     stress=LammpsASELibrary.interactive_pressures_getter,
 )
-LammpsMDOutput = OutputMolecularDynamics(
+LammpsOutputMolecularDynamics = OutputMolecularDynamics(
     positions=LammpsASELibrary.interactive_positions_getter,
     cell=LammpsASELibrary.interactive_cells_getter,
     forces=LammpsASELibrary.interactive_forces_getter,

atomistics/calculators/qe.py

@@ -22,7 +22,7 @@ def get_stress(self):
         return self.parser.stress
 
 
-QEStaticOutput = OutputStatic(
+QuantumEspressoOutputStatic = OutputStatic(
     forces=QEStaticParser.get_forces,
     energy=QEStaticParser.get_energy,
     stress=QEStaticParser.get_stress,
@@ -210,7 +210,7 @@ def calc_static_with_qe(
     call_qe_via_ase_command(
         calculation_name=calculation_name, working_directory=working_directory
     )
-    return QEStaticOutput.get(QEStaticParser(filename=output_file_name), *quantities)
+    return QuantumEspressoOutputStatic.get(QEStaticParser(filename=output_file_name), *quantities)
 
 
 @as_task_dict_evaluator