Changing the names of the calculations so that they are consistent.

README.md

@@ -144,7 +144,7 @@ result, calc_node = run_get_node(builder)
 $ verdi process list -D desc -a -l 1
   PK  Created    Process label     Process State    Process status
 ----  ---------  ----------------  ---------------  ----------------
-2480  32s ago    ForceCalculation  Finished [0]
+2480  32s ago    LammpsForceCalculation  Finished [0]
 
 Total results: 1
 
@@ -168,7 +168,7 @@ Inputs        PK  Type
 ----------  ----  ------------------
 code        1351  Code
 parameters  2479  Dict
-potential   2478  EmpiricalPotential
+potential   2478  LammpsEmpiricalPotential
 structure   2477  StructureData
 
 Outputs          PK  Type
@@ -185,7 +185,7 @@ calc_node.outputs.results.attributes
 
 ```python
 {'parser_version': '0.4.0b3',
- 'parser_class': 'ForceParser',
+ 'parser_class': 'LammpsForceParser',
  'errors': [],
  'warnings': '',
  'distance_units': 'Angstroms',
@@ -264,7 +264,7 @@ Inputs        PK  Type
 ----------  ----  ------------------
 code        1344  Code
 parameters  2485  Dict
-potential   2478  EmpiricalPotential
+potential   2478  LammpsEmpiricalPotential
 structure   2477  StructureData
 
 Outputs          PK  Type
@@ -282,7 +282,7 @@ calc_node.outputs.results.attributes
 
 ```python
 {'parser_version': '0.4.0b3',
- 'parser_class': 'OptimizeParser',
+ 'parser_class': 'LammpsOptimizeParser',
  'errors': [],
  'warnings': '',
  'stress_units': 'bars',
@@ -342,7 +342,7 @@ result, calc_node = run_get_node(builder)
 $ verdi process list -D desc -a -l 1
   PK  Created    Process label    Process State    Process status
 ----  ---------  ---------------  ---------------  ----------------
-2493  12s ago    MdCalculation    ⏹ Finished [0]
+2493  12s ago    LammpsMdCalculation    ⏹ Finished [0]
 
 Total results: 1
 
@@ -366,7 +366,7 @@ Inputs        PK  Type
 ----------  ----  ------------------
 code        1540  Code
 parameters  2492  Dict
-potential   2478  EmpiricalPotential
+potential   2478  LammpsEmpiricalPotential
 structure   2477  StructureData
 
 Outputs            PK  Type
@@ -384,7 +384,7 @@ calc_node.outputs.results.attributes
 
 ```python
 {'parser_version': '0.4.0b3',
- 'parser_class': 'MdParser',
+ 'parser_class': 'LammpsMdParser',
  'errors': [],
  'warnings': '',
  'time_units': 'picoseconds',

aiida_lammps/calculations/lammps/__init__.py

@@ -9,7 +9,7 @@
 import numpy as np
 
 from aiida_lammps.common.generate_structure import generate_lammps_structure
-from aiida_lammps.data.potential import EmpiricalPotential
+from aiida_lammps.data.potential import LammpsEmpiricalPotential
 
 
 class BaseLammpsCalculation(CalcJob):
@@ -40,7 +40,7 @@ def define(cls, spec):
         )
         spec.input(
             "potential",
-            valid_type=EmpiricalPotential,
+            valid_type=LammpsEmpiricalPotential,
             help="lammps potential",
         )
         spec.input(

aiida_lammps/calculations/lammps/base.py

@@ -18,7 +18,7 @@
 from aiida_lammps.data.trajectory import LammpsTrajectory
 
 
-class BaseLammpsCalculation(CalcJob):
+class LammpsBaseCalculation(CalcJob):
     """
     A basic plugin for performing calculations in ``LAMMPS`` using aiida.
 

aiida_lammps/calculations/lammps/force.py

@@ -7,7 +7,7 @@
 from aiida_lammps.validation import validate_against_schema
 
 
-class ForceCalculation(BaseLammpsCalculation):
+class LammpsForceCalculation(BaseLammpsCalculation):
     """Calculation of a single point in LAMMPS, to obtain the energy of the system."""
 
     @classmethod

aiida_lammps/calculations/lammps/md.py

@@ -10,7 +10,7 @@
 from aiida_lammps.validation import validate_against_schema
 
 
-class MdCalculation(BaseLammpsCalculation):
+class LammpsMdCalculation(BaseLammpsCalculation):
     """Calculation of a single MD stage in LAMMPS."""
 
     @classmethod

aiida_lammps/calculations/lammps/md_multi.py

@@ -9,7 +9,7 @@
 from aiida_lammps.validation import validate_against_schema
 
 
-class MdMultiCalculation(BaseLammpsCalculation):
+class LammpsMdMultiCalculation(BaseLammpsCalculation):
     """Run a multi-stage molecular dynamic simulation."""
 
     @classmethod

aiida_lammps/calculations/lammps/optimize.py

@@ -12,7 +12,7 @@
 from aiida_lammps.validation import validate_against_schema
 
 
-class OptimizeCalculation(BaseLammpsCalculation):
+class LammpsOptimizeCalculation(BaseLammpsCalculation):
     """Calculation for the optimization of the structure in LAMMPS."""
 
     @classmethod
@@ -147,7 +147,7 @@ def validate_parameters(param_data, potential_object) -> bool:
         :param param_data: input parameters for the optimization calculations
         :type param_data: orm.Dict
         :param potential_object: LAMMPS potential
-        :type potential_object: EmpiricalPotential
+        :type potential_object: LammpsEmpiricalPotential
         :raises InputValidationError: if there is no parameters data passed
         :raises InputValidationError: if the units of the parameters and
             the potential are different.

aiida_lammps/common/raw_parsers.py

@@ -146,7 +146,7 @@ def read_log_file(logdata_txt, compute_stress=False):
             found_end = True
         elif "Total wall time:" in line:
             data_dict["total_wall_time"] = line.split()[-1]
-        # These are handled in LAMMPSBaseParser.add_warnings_and_errors
+        # These are handled in LammpsBaseParser.add_warnings_and_errors
         # if line.strip().startswith("WARNING"):
         #     data_dict.setdefault("warnings", []).append(line.strip())
         # if line.strip().startswith("ERROR"):

aiida_lammps/data/potential.py

@@ -7,7 +7,7 @@
 from aiida.plugins.entry_point import get_entry_point_names, load_entry_point
 
 
-class EmpiricalPotential(Data):
+class LammpsEmpiricalPotential(Data):
     """
     Store the empirical potential data
     """

aiida_lammps/parsers/lammps/base.py

@@ -16,7 +16,7 @@
 )
 
 
-class LAMMPSBaseParser(Parser):
+class LammpsBaseParser(Parser):
     """Abstract Base Parser for LAMMPS, supplying common methods."""
 
     def __init__(self, node):

aiida_lammps/parsers/lammps/force.py

@@ -4,10 +4,10 @@
 
 from aiida_lammps.common.parse_trajectory import iter_trajectories
 from aiida_lammps.common.raw_parsers import get_units_dict
-from aiida_lammps.parsers.lammps.base import LAMMPSBaseParser
+from aiida_lammps.parsers.lammps.base import LammpsBaseParser
 
 
-class ForceParser(LAMMPSBaseParser):
+class LammpsForceParser(LammpsBaseParser):
     """Parser for LAMMPS single point energy calculation."""
 
     def __init__(self, node):

aiida_lammps/parsers/lammps/lammps_parser.py

@@ -18,7 +18,7 @@
 from aiida_lammps.data.trajectory import LammpsTrajectory
 
 
-class LAMMPSBaseParser(Parser):
+class LammpsBaseParser(Parser):
     """
     Base parser for LAMMPS calculations.
 

aiida_lammps/parsers/lammps/md.py

@@ -6,10 +6,10 @@
 
 from aiida_lammps.common.raw_parsers import convert_units, get_units_dict
 from aiida_lammps.data.trajectory import LammpsTrajectory
-from aiida_lammps.parsers.lammps.base import LAMMPSBaseParser
+from aiida_lammps.parsers.lammps.base import LammpsBaseParser
 
 
-class MdParser(LAMMPSBaseParser):
+class LammpsMdParser(LammpsBaseParser):
     """Parser for LAMMPS MD calculations."""
 
     def __init__(self, node):

aiida_lammps/parsers/lammps/md_multi.py

@@ -7,10 +7,10 @@
 
 from aiida_lammps.common.raw_parsers import convert_units, get_units_dict
 from aiida_lammps.data.trajectory import LammpsTrajectory
-from aiida_lammps.parsers.lammps.base import LAMMPSBaseParser
+from aiida_lammps.parsers.lammps.base import LammpsBaseParser
 
 
-class MdMultiParser(LAMMPSBaseParser):
+class LammpsMdMultiParser(LammpsBaseParser):
     """Parser for LAMMPS MDMulti calculations."""
 
     def __init__(self, node):

aiida_lammps/parsers/lammps/optimize.py

@@ -9,10 +9,10 @@
 
 from aiida_lammps.common.raw_parsers import get_units_dict
 from aiida_lammps.data.trajectory import LammpsTrajectory
-from aiida_lammps.parsers.lammps.base import LAMMPSBaseParser
+from aiida_lammps.parsers.lammps.base import LammpsBaseParser
 
 
-class OptimizeParser(LAMMPSBaseParser):
+class LammpsOptimizeParser(LammpsBaseParser):
     """Parser for LAMMPS optimization calculation."""
 
     def __init__(self, node):

examples/launch_lammps_force_gan.py

@@ -4,7 +4,7 @@
 from aiida.plugins import CalculationFactory
 import numpy as np
 
-from aiida_lammps.data.potential import EmpiricalPotential
+from aiida_lammps.data.potential import LammpsEmpiricalPotential
 
 if __name__ == "__main__":
 
@@ -81,7 +81,7 @@
 
     # setup nodes
     inputs.structure = structure
-    inputs.potential = EmpiricalPotential(
+    inputs.potential = LammpsEmpiricalPotential(
         type=potential["pair_style"], data=potential["data"]
     )
 

examples/launch_lammps_md_si.py

@@ -4,7 +4,7 @@
 from aiida.plugins import CalculationFactory
 import numpy as np
 
-from aiida_lammps.data.potential import EmpiricalPotential
+from aiida_lammps.data.potential import LammpsEmpiricalPotential
 
 if __name__ == "__main__":
 
@@ -83,7 +83,7 @@
 
     # setup nodes
     inputs.structure = structure
-    inputs.potential = EmpiricalPotential(
+    inputs.potential = LammpsEmpiricalPotential(
         type=potential["pair_style"], data=potential["data"]
     )
 

examples/launch_lammps_optimization_fe.py

@@ -4,7 +4,7 @@
 from aiida.plugins import CalculationFactory
 import numpy as np
 
-from aiida_lammps.data.potential import EmpiricalPotential
+from aiida_lammps.data.potential import LammpsEmpiricalPotential
 
 if __name__ == "__main__":
 
@@ -87,7 +87,7 @@
 
     # setup nodes
     inputs.structure = structure
-    inputs.potential = EmpiricalPotential(
+    inputs.potential = LammpsEmpiricalPotential(
         type=potential["pair_style"], data=potential["data"]
     )
 

examples/launch_lammps_optimization_gan.py

@@ -4,7 +4,7 @@
 from aiida.plugins import CalculationFactory
 import numpy as np
 
-from aiida_lammps.data.potential import EmpiricalPotential
+from aiida_lammps.data.potential import LammpsEmpiricalPotential
 
 if __name__ == "__main__":
 
@@ -101,7 +101,7 @@
 
     # setup nodes
     inputs.structure = structure
-    inputs.potential = EmpiricalPotential(
+    inputs.potential = LammpsEmpiricalPotential(
         type=potential["pair_style"], data=potential["data"]
     )
 

examples/launch_lammps_optimization_lj.py

@@ -4,7 +4,7 @@
 from aiida.plugins import CalculationFactory
 import numpy as np
 
-from aiida_lammps.data.potential import EmpiricalPotential
+from aiida_lammps.data.potential import LammpsEmpiricalPotential
 
 if __name__ == "__main__":
 
@@ -88,7 +88,7 @@
 
     # setup nodes
     inputs.structure = structure
-    inputs.potential = EmpiricalPotential(
+    inputs.potential = LammpsEmpiricalPotential(
         type=potential["pair_style"], data=potential["data"]
     )
 

pyproject.toml

@@ -60,22 +60,22 @@ docs = [
 ]
 
 [project.entry-points."aiida.calculations"]
-"lammps.base" = "aiida_lammps.calculations.lammps.base:BaseLammpsCalculation"
-"lammps.combinate" = "aiida_lammps.calculations.lammps.combinate:CombinateCalculation"
-"lammps.force" = "aiida_lammps.calculations.lammps.force:ForceCalculation"
-"lammps.md" = "aiida_lammps.calculations.lammps.md:MdCalculation"
-"lammps.md.multi" = "aiida_lammps.calculations.lammps.md_multi:MdMultiCalculation"
-"lammps.optimize" = "aiida_lammps.calculations.lammps.optimize:OptimizeCalculation"
+"lammps.base" = "aiida_lammps.calculations.lammps.base:LammpsBaseCalculation"
+"lammps.combinate" = "aiida_lammps.calculations.lammps.combinate:LammpsCombinateCalculation"
+"lammps.force" = "aiida_lammps.calculations.lammps.force:LammpsForceCalculation"
+"lammps.md" = "aiida_lammps.calculations.lammps.md:LammpsMdCalculation"
+"lammps.md.multi" = "aiida_lammps.calculations.lammps.md_multi:LammpsMdMultiCalculation"
+"lammps.optimize" = "aiida_lammps.calculations.lammps.optimize:LammpsOptimizeCalculation"
 
 [project.entry-points."aiida.parsers"]
-"lammps.base" = "aiida_lammps.parsers.lammps.lammps_parser:LAMMPSBaseParser"
-"lammps.force" = "aiida_lammps.parsers.lammps.force:ForceParser"
-"lammps.md" = "aiida_lammps.parsers.lammps.md:MdParser"
-"lammps.md.multi" = "aiida_lammps.parsers.lammps.md_multi:MdMultiParser"
-"lammps.optimize" = "aiida_lammps.parsers.lammps.optimize:OptimizeParser"
+"lammps.base" = "aiida_lammps.parsers.lammps.lammps_parser:LammpsBaseParser"
+"lammps.force" = "aiida_lammps.parsers.lammps.force:LammpsForceParser"
+"lammps.md" = "aiida_lammps.parsers.lammps.md:LammpsMdParser"
+"lammps.md.multi" = "aiida_lammps.parsers.lammps.md_multi:LammpsMdMultiParser"
+"lammps.optimize" = "aiida_lammps.parsers.lammps.optimize:LammpsOptimizeParser"
 
 [project.entry-points."aiida.data"]
-"lammps.potential" = "aiida_lammps.data.potential:EmpiricalPotential"
+"lammps.potential" = "aiida_lammps.data.potential:LammpsEmpiricalPotential"
 "lammps.lammps_potential" = "aiida_lammps.data.lammps_potential:LammpsPotentialData"
 "lammps.trajectory" = "aiida_lammps.data.trajectory:LammpsTrajectory"
 

tests/test_calculations.py

@@ -692,8 +692,8 @@ def test_lammps_base(
 
 
 def test_lammps_base_script(generate_calc_job, aiida_local_code_factory):
-    """Test the ``BaseLammpsCalculation`` with the ``script`` input."""
-    from aiida_lammps.calculations.lammps.base import BaseLammpsCalculation
+    """Test the ``LammpsBaseCalculation`` with the ``script`` input."""
+    from aiida_lammps.calculations.lammps.base import LammpsBaseCalculation
 
     inputs = {
         "code": aiida_local_code_factory("lammps.base", "bash"),
@@ -722,7 +722,7 @@ def test_lammps_base_script(generate_calc_job, aiida_local_code_factory):
 
     inputs["script"] = script
     tmp_path, calc_info = generate_calc_job("lammps.base", inputs)
-    assert (tmp_path / BaseLammpsCalculation._INPUT_FILENAME).read_text() == content
+    assert (tmp_path / LammpsBaseCalculation._INPUT_FILENAME).read_text() == content
 
 
 @pytest.mark.lammps_call
@@ -897,8 +897,8 @@ def test_lammps_base_settings_invalid(generate_calc_job, aiida_local_code_factor
 
 
 def test_lammps_base_settings(generate_calc_job, aiida_local_code_factory):
-    """Test the ``BaseLammpsCalculation`` with the ``settings`` input."""
-    from aiida_lammps.calculations.lammps.base import BaseLammpsCalculation
+    """Test the ``LammpsBaseCalculation`` with the ``settings`` input."""
+    from aiida_lammps.calculations.lammps.base import LammpsBaseCalculation
 
     inputs = {
         "code": aiida_local_code_factory("lammps.base", "bash"),

tests/test_calculations/test_force_process_eam_.yml

@@ -11,5 +11,5 @@ results:
     etotal: -8.2
     temp: 0.0
   force_units: eV/Angstrom
-  parser_class: ForceParser
+  parser_class: LammpsForceParser
   units_style: metal