remove janus entry point

README.md

@@ -36,16 +36,16 @@ pip install aiida-mlip
 verdi quicksetup  # better to set up a new profile
 verdi plugin list aiida.calculations
 ```
-The last command should show a list of AiiDA pre-installed calculations and the aiida-mlip plugin calculations (janus.opt, janus.sp)
+The last command should show a list of AiiDA pre-installed calculations and the aiida-mlip plugin calculations (mlip.opt, mlip.sp)
 ```
 Registered entry points for aiida.calculations:
 * core.arithmetic.add
 * core.templatereplacer
 * core.transfer
-* janus.opt
-* janus.sp
-* janus.md
-* janus.train
+* mlip.opt
+* mlip.sp
+* mlip.md
+* mlip.train
 ```
 
 

aiida_mlip/calculations/geomopt.py

@@ -85,7 +85,7 @@ def define(cls, spec: CalcJobProcessSpec) -> None:
             help="Other optimisation keywords",
         )
 
-        spec.inputs["metadata"]["options"]["parser_name"].default = "janus.opt_parser"
+        spec.inputs["metadata"]["options"]["parser_name"].default = "mlip.opt_parser"
 
         spec.output("traj_file", valid_type=SinglefileData)
         spec.output("traj_output", valid_type=TrajectoryData)

aiida_mlip/calculations/md.py

@@ -59,7 +59,7 @@ def define(cls, spec: CalcJobProcessSpec) -> None:
             help="Keywords for molecular dynamics",
         )
 
-        spec.inputs["metadata"]["options"]["parser_name"].default = "janus.md_parser"
+        spec.inputs["metadata"]["options"]["parser_name"].default = "mlip.md_parser"
 
         spec.output(
             "results_dict",

aiida_mlip/calculations/singlepoint.py

@@ -59,7 +59,7 @@ def define(cls, spec: CalcJobProcessSpec) -> None:
             help="Properties to calculate",
         )
 
-        spec.inputs["metadata"]["options"]["parser_name"].default = "janus.sp_parser"
+        spec.inputs["metadata"]["options"]["parser_name"].default = "mlip.sp_parser"
 
         # Define outputs. The default is a dictionary with the content of the xyz file
         spec.output(

aiida_mlip/calculations/train.py

@@ -125,7 +125,7 @@ def define(cls, spec: CalcJobProcessSpec) -> None:
             default="_scheduler-stdout.txt",
             help="Filename to which the content of stdout of the scheduler is written.",
         )
-        spec.inputs["metadata"]["options"]["parser_name"].default = "janus.train_parser"
+        spec.inputs["metadata"]["options"]["parser_name"].default = "mlip.train_parser"
         spec.inputs.validator = validate_inputs
         spec.output("model", valid_type=ModelData)
         spec.output("compiled_model", valid_type=SinglefileData)

aiida_mlip/parsers/md_parser.py

@@ -16,7 +16,7 @@
 from aiida_mlip.helpers.converters import xyz_to_aiida_traj
 from aiida_mlip.parsers.base_parser import BaseParser
 
-MDCalculation = CalculationFactory("janus.md")
+MDCalculation = CalculationFactory("mlip.md")
 
 
 class MDParser(BaseParser):

aiida_mlip/parsers/opt_parser.py

@@ -13,7 +13,7 @@
 from aiida_mlip.helpers.converters import xyz_to_aiida_traj
 from aiida_mlip.parsers.sp_parser import SPParser
 
-geomoptCalculation = CalculationFactory("janus.opt")
+geomoptCalculation = CalculationFactory("mlip.opt")
 
 
 class GeomOptParser(SPParser):

aiida_mlip/parsers/sp_parser.py

@@ -15,7 +15,7 @@
 from aiida_mlip.helpers.converters import convert_numpy
 from aiida_mlip.parsers.base_parser import BaseParser
 
-singlePointCalculation = CalculationFactory("janus.sp")
+singlePointCalculation = CalculationFactory("mlip.sp")
 
 
 class SPParser(BaseParser):

examples/calculations/submit_geomopt.py

@@ -30,7 +30,7 @@ def geomopt(params: dict) -> None:
     model = load_model(params["model"], params["arch"])
 
     # Select calculation to use
-    geomoptCalculation = CalculationFactory("janus.opt")
+    geomoptCalculation = CalculationFactory("mlip.opt")
 
     # Define inputs
     inputs = {

examples/calculations/submit_md.py

@@ -32,7 +32,7 @@ def MD(params: dict) -> None:
     model = load_model(params["model"], params["arch"])
 
     # Select calculation to use
-    MDCalculation = CalculationFactory("janus.md")
+    MDCalculation = CalculationFactory("mlip.md")
 
     # Define inputs
     inputs = {

examples/calculations/submit_md_using_config.py

@@ -21,7 +21,7 @@
 )
 
 # Define calculation to run
-MDCalculation = CalculationFactory("janus.md")
+MDCalculation = CalculationFactory("mlip.md")
 
 # Run calculation
 result, node = run_get_node(

examples/calculations/submit_singlepoint.py

@@ -30,7 +30,7 @@ def singlepoint(params: dict) -> None:
     model = load_model(params["model"], params["arch"])
 
     # Select calculation to use
-    singlePointCalculation = CalculationFactory("janus.sp")
+    singlePointCalculation = CalculationFactory("mlip.sp")
 
     # Define inputs
     inputs = {

examples/calculations/submit_train.py

@@ -21,7 +21,7 @@
 )
 
 # Define calculation to run
-trainCalculation = CalculationFactory("janus.train")
+trainCalculation = CalculationFactory("mlip.train")
 
 # Run calculation
 result, node = run_get_node(

examples/calculations/submit_using_config.py

@@ -19,7 +19,7 @@
 config = JanusConfigfile("../tests/calculations/configs/config_janus.yaml")
 
 # Define calculation to run
-singlePointCalculation = CalculationFactory("janus.sp")
+singlePointCalculation = CalculationFactory("mlip.sp")
 
 # Run calculation
 result, node = run_get_node(

pyproject.toml

@@ -64,20 +64,20 @@ build-backend = "poetry.core.masonry.api"
 [tool.poetry.plugins] # Optional super table
 
 [tool.poetry.plugins."aiida.data"]
-"janus.modeldata" = "aiida_mlip.data.model:ModelData"
-"janus.config" = "aiida_mlip.data.config:JanusConfigfile"
+"mlip.modeldata" = "aiida_mlip.data.model:ModelData"
+"mlip.config" = "aiida_mlip.data.config:JanusConfigfile"
 
 [tool.poetry.plugins."aiida.calculations"]
-"janus.sp" = "aiida_mlip.calculations.singlepoint:Singlepoint"
-"janus.opt" = "aiida_mlip.calculations.geomopt:GeomOpt"
-"janus.md" = "aiida_mlip.calculations.md:MD"
-"janus.train" = "aiida_mlip.calculations.train:Train"
+"mlip.sp" = "aiida_mlip.calculations.singlepoint:Singlepoint"
+"mlip.opt" = "aiida_mlip.calculations.geomopt:GeomOpt"
+"mlip.md" = "aiida_mlip.calculations.md:MD"
+"mlip.train" = "aiida_mlip.calculations.train:Train"
 
 [tool.poetry.plugins."aiida.parsers"]
-"janus.sp_parser" = "aiida_mlip.parsers.sp_parser:SPParser"
-"janus.opt_parser" = "aiida_mlip.parsers.opt_parser:GeomOptParser"
-"janus.md_parser" = "aiida_mlip.parsers.md_parser:MDParser"
-"janus.train_parser" = "aiida_mlip.parsers.train_parser:TrainParser"
+"mlip.sp_parser" = "aiida_mlip.parsers.sp_parser:SPParser"
+"mlip.opt_parser" = "aiida_mlip.parsers.opt_parser:GeomOptParser"
+"mlip.md_parser" = "aiida_mlip.parsers.md_parser:MDParser"
+"mlip.train_parser" = "aiida_mlip.parsers.train_parser:TrainParser"
 
 [tool.black]
 line-length = 88

tests/calculations/test_geomopt.py

@@ -16,7 +16,7 @@
 def test_geomopt(fixture_sandbox, generate_calc_job, janus_code, model_folder):
     """Test generating singlepoint calculation job"""
 
-    entry_point_name = "janus.opt"
+    entry_point_name = "mlip.opt"
     model_file = model_folder / "mace_mp_small.model"
     inputs = {
         "metadata": {"options": {"resources": {"num_machines": 1}}},
@@ -84,7 +84,7 @@ def test_run_opt(model_folder, janus_code):
         "steps": Int(1000),
     }
 
-    geomoptCalculation = CalculationFactory("janus.opt")
+    geomoptCalculation = CalculationFactory("mlip.opt")
     result = run(geomoptCalculation, **inputs)
     assert "results_dict" in result
     assert "final_structure" in result

tests/calculations/test_md.py

@@ -19,7 +19,7 @@
 def test_MD(fixture_sandbox, generate_calc_job, janus_code, model_folder):
     """Test generating MD calculation job."""
 
-    entry_point_name = "janus.md"
+    entry_point_name = "mlip.md"
     model_file = model_folder / "mace_mp_small.model"
     inputs = {
         "metadata": {"options": {"resources": {"num_machines": 1}}},
@@ -103,7 +103,7 @@ def test_MD_with_config(
     nacl = bulk("NaCl", "rocksalt", a=5.63)
     write("NaCl.cif", nacl)
 
-    entry_point_name = "janus.md"
+    entry_point_name = "mlip.md"
     model_file = model_folder / "mace_mp_small.model"
     inputs = {
         "code": janus_code,
@@ -182,7 +182,7 @@ def test_run_md(model_folder, structure_folder, janus_code):
         ),
     }
 
-    MDCalculation = CalculationFactory("janus.md")
+    MDCalculation = CalculationFactory("mlip.md")
     result, node = run_get_node(MDCalculation, **inputs)
 
     assert "final_structure" in result

tests/calculations/test_singlepoint.py

@@ -16,7 +16,7 @@
 def test_singlepoint(fixture_sandbox, generate_calc_job, janus_code, model_folder):
     """Test generating singlepoint calculation job"""
 
-    entry_point_name = "janus.sp"
+    entry_point_name = "mlip.sp"
     model_file = model_folder / "mace_mp_small.model"
     inputs = {
         "metadata": {"options": {"resources": {"num_machines": 1}}},
@@ -64,7 +64,7 @@ def test_singlepoint(fixture_sandbox, generate_calc_job, janus_code, model_folde
 def test_singlepoint_model_download(fixture_sandbox, generate_calc_job, janus_code):
     """Test generating singlepoint calculation job."""
 
-    entry_point_name = "janus.sp"
+    entry_point_name = "mlip.sp"
     inputs = {
         "metadata": {"options": {"resources": {"num_machines": 1}}},
         "code": janus_code,
@@ -92,7 +92,7 @@ def test_singlepoint_model_download(fixture_sandbox, generate_calc_job, janus_co
 
 def test_sp_nostruct(fixture_sandbox, generate_calc_job, model_folder, janus_code):
     """Test singlepoint calculation with error input"""
-    entry_point_name = "janus.sp"
+    entry_point_name = "mlip.sp"
     model_file = model_folder / "mace_mp_small.model"
     # pylint:disable=line-too-long
     inputs = {
@@ -120,7 +120,7 @@ def test_run_sp(model_folder, janus_code):
         "device": Str("cpu"),
     }
 
-    singlePointCalculation = CalculationFactory("janus.sp")
+    singlePointCalculation = CalculationFactory("mlip.sp")
     result = run(singlePointCalculation, **inputs)
 
     assert "results_dict" in result

tests/calculations/test_train.py

@@ -22,7 +22,7 @@
 def test_prepare_train(fixture_sandbox, generate_calc_job, janus_code, config_folder):
     """Test generating singlepoint calculation job."""
 
-    entry_point_name = "janus.train"
+    entry_point_name = "mlip.train"
     config_path = config_folder / "mlip_train.yml"
     config = JanusConfigfile(file=config_path)
     inputs = {
@@ -55,7 +55,7 @@ def test_file_error(
 ):
     """Test error if path for xyz is non existent."""
 
-    entry_point_name = "janus.train"
+    entry_point_name = "mlip.train"
     config_path = config_folder / "mlip_train.yml"
 
     # Temporarily modify config file to introduce an error
@@ -82,7 +82,7 @@ def test_noname(
 ):
     """Test error if no 'name' keyword is given in config."""
 
-    entry_point_name = "janus.train"
+    entry_point_name = "mlip.train"
     config_path = config_folder / "mlip_train.yml"
 
     # Temporarily modify config file to introduce an error
@@ -113,7 +113,7 @@ def test_prepare_tune(fixture_sandbox, generate_calc_job, janus_code, config_fol
     """Test generating fine tuning calculation job."""
 
     model_file = config_folder / "test.model"
-    entry_point_name = "janus.train"
+    entry_point_name = "mlip.train"
     config_path = config_folder / "mlip_train.yml"
     config = JanusConfigfile(file=config_path)
     inputs = {
@@ -151,7 +151,7 @@ def test_prepare_tune(fixture_sandbox, generate_calc_job, janus_code, config_fol
 def test_finetune_error(fixture_sandbox, generate_calc_job, janus_code, config_folder):
     """Test error if no model is given."""
 
-    entry_point_name = "janus.train"
+    entry_point_name = "mlip.train"
     config_path = config_folder / "mlip_train.yml"
     config = JanusConfigfile(file=config_path)
     inputs = {
@@ -182,7 +182,7 @@ def test_run_train(janus_code, config_folder):
         ),
     }
 
-    trainfinetuneCalc = CalculationFactory("janus.train")
+    trainfinetuneCalc = CalculationFactory("mlip.train")
     result = run(trainfinetuneCalc, **inputs)
 
     assert "results_dict" in result

tests/conftest.py

@@ -95,7 +95,7 @@ def janus_code(aiida_local_code_factory):
         The janus code instance.
     """
     janus_path = shutil.which("janus") or os.environ.get("JANUS_PATH")
-    return aiida_local_code_factory(executable=janus_path, entry_point="janus.sp")
+    return aiida_local_code_factory(executable=janus_path, entry_point="mlip.sp")
 
 
 @pytest.fixture