9096383187

Committed 15 May 2024 01:15PM UTC coverage: 77.778% (-15.7%) from 93.432%

Build # 9096383187

Build Type

Pull #123

github

Committed by

web-flow

Commit Message

Merge f5bfba8f9 into 18695f779

Pull Request Pull Request #123: 121 add training

Run Details

0 of 95 new or added lines in 2 files covered. (0.0%)

441 of 567 relevant lines covered (77.78%)

3.11 hits per line

Source File
Press 'n' to go to next uncovered line, 'b' for previous

0.0

/aiida_mlip/parsers/train_parser.py

1	"""
2	Parser for mlip train.
3	"""
4
NEW 5	from pathlib import Path	×
6
NEW 7	from ase.io import read	×
8
NEW 9	from aiida.engine import ExitCode	×
NEW 10	from aiida.orm import Dict, FolderData	×
NEW 11	from aiida.orm.nodes.process.process import ProcessNode	×
NEW 12	from aiida.parsers.parser import Parser	×
13
NEW 14	from aiida_mlip.data.model import ModelData	×
NEW 15	from aiida_mlip.helpers.converters import convert_numpy	×
16
17
NEW 18	class TrainParser(Parser):	×
19	"""
20	Parser class for parsing output of calculation.
21
22	Parameters
23	----------
24	node : aiida.orm.nodes.process.process.ProcessNode
25	ProcessNode of calculation.
26
27	Methods
28	-------
29	__init__(node: aiida.orm.nodes.process.process.ProcessNode)
30	Initialize the SPParser instance.
31
32	parse(**kwargs: Any) -> int:
33	Parse outputs, store results in the database.
34
35	Returns
36	-------
37	int
38	An exit code.
39
40	Raises
41	------
42	exceptions.ParsingError
43	If the ProcessNode being passed was not produced by a singlePointCalculation.
44	"""
45
NEW 46	def __init__(self, node: ProcessNode):	×
47	"""
48	Check that the ProcessNode being passed was produced by a `Singlepoint`.
49
50	Parameters
51	----------
52	node : aiida.orm.nodes.process.process.ProcessNode
53	ProcessNode of calculation.
54	"""
NEW 55	super().__init__(node)	×
56
57	# disable for now
58	# pylint: disable=too-many-locals
NEW 59	def parse(self, **kwargs) -> int:	×
60	"""
61	Parse outputs, store results in the database.
62
63	Parameters
64	----------
65	**kwargs : Any
66	Any keyword arguments.
67
68	Returns
69	-------
70	int
71	An exit code.
72	"""
NEW 73	remote_dir = Path(self.node.get_remote_workdir())	×
NEW 74	mlip_dict = self.node.get_option("mlip_config").as_dictionary()	×
NEW 75	remote_dirs = {typ: remote_dir / mlip_dict.get(f"{typ}_dir", default)	×
76	for typ, default in (("log", "logs"),
77	("checkpoint", "checkpoints"),
78	("results", "results"),
79	("model", ""))}
80
NEW 81	output_filename = self.node.get_option("output_filename")	×
NEW 82	model_output = model_dir / f"{mlip_dict['name']}.model"	×
NEW 83	compiled_model_output = model_dir / f"{mlip_dict['name']}_compiled.model"	×
NEW 84	result_name = results_dir / f"{mlip_dict['name']}_run-2024.txt"	×
85
86	# Check that folder content is as expected
NEW 87	files_retrieved = self.retrieved.list_object_names()	×
88
NEW 89	files_expected = {output_filename}	×
NEW 90	if not files_expected.issubset(files_retrieved):	×
NEW 91	self.logger.error(	×
92	f"Found files '{files_retrieved}', expected to find '{files_expected}'"
93	)
NEW 94	return self.exit_codes.ERROR_MISSING_OUTPUT_FILES	×
95
96	# Need to change the architecture
NEW 97	architecture = "mace_mp"	×
NEW 98	model = ModelData.local_file(model_output, architecture=architecture)	×
NEW 99	compiled_model = ModelData.local_file(	×
100	compiled_model_output, architecture=architecture
101	)
NEW 102	self.out("model", model)	×
NEW 103	self.out("compiled_model", compiled_model)	×
104
NEW 105	content = read(result_name)	×
NEW 106	results = convert_numpy(content.todict())	×
NEW 107	results_node = Dict(results)	×
NEW 108	self.out("results_dict", results_node)	×
109
NEW 110	log_node = FolderData(log_dir)	×
NEW 111	self.out("logs", log_node)	×
112
NEW 113	checkpoint_node = FolderData(checkpoint_dir)	×
NEW 114	self.out("checkpoints", checkpoint_node)	×
115
NEW 116	return ExitCode(0)	×

stfc / aiida-mlip / 9096383187

Source File Press 'n' to go to next uncovered line, 'b' for previous

Source File
Press 'n' to go to next uncovered line, 'b' for previous