From 6aabc493484b0077d1a9d583768d9704f290763f Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 13 May 2024 14:46:02 +0100 Subject: [PATCH 01/18] change janus version --- pyproject.toml | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/pyproject.toml b/pyproject.toml index 4f61e3b4..d2bfe954 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -33,7 +33,7 @@ voluptuous = "^0.14" [tool.poetry.group.dev.dependencies] coverage = {extras = ["toml"], version = "^7.4.1"} -janus-core = "^0.2.0b4" +janus-core = "^v0.4.0b0" pgtest = "^1.3.2" pytest = "^8.0" pytest-cov = "^4.1.0" From 9c13df81ba45eaa6d6b582890859dd1829feffd4 Mon Sep 17 00:00:00 2001 From: federica Date: Wed, 15 May 2024 12:11:13 +0100 Subject: [PATCH 02/18] =?UTF-8?q?train=20and=20parser=C2=A3?= MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit --- aiida_mlip/calculations/train.py | 170 ++ aiida_mlip/parsers/train_parser.py | 117 + tests/calculations/configs/mlip_train.yml | 45 + tests/calculations/configs/test.model | Bin 0 -> 1116140 bytes .../calculations/configs/test_compiled.model | Bin 0 -> 1187730 bytes tests/calculations/structures/mlip_test.xyz | 116 + tests/calculations/structures/mlip_train.xyz | 2100 +++++++++++++++++ tests/calculations/structures/mlip_valid.xyz | 116 + 8 files changed, 2664 insertions(+) create mode 100644 aiida_mlip/calculations/train.py create mode 100644 aiida_mlip/parsers/train_parser.py create mode 100644 tests/calculations/configs/mlip_train.yml create mode 100644 tests/calculations/configs/test.model create mode 100644 tests/calculations/configs/test_compiled.model create mode 100644 tests/calculations/structures/mlip_test.xyz create mode 100644 tests/calculations/structures/mlip_train.xyz create mode 100644 tests/calculations/structures/mlip_valid.xyz diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py new file mode 100644 index 00000000..f37de575 --- /dev/null +++ b/aiida_mlip/calculations/train.py @@ -0,0 +1,170 @@ +"""Class for training machine learning models.""" + +from pathlib import Path + +from aiida.common import InputValidationError, datastructures +import aiida.common.folders +from aiida.engine import CalcJob, CalcJobProcessSpec +import aiida.engine.processes +from aiida.orm import Dict, FolderData, SinglefileData + +from aiida_mlip.data.config import JanusConfigfile +from aiida_mlip.data.model import ModelData + + +def validate_inputs( + inputs: dict, port_namespace: aiida.engine.processes.ports.PortNamespace +): + """ + Check if the inputs are valid. + + Parameters + ---------- + inputs : dict + The inputs dictionary. + + port_namespace : `aiida.engine.processes.ports.PortNamespace` + An instance of aiida's `PortNameSpace`. + + Raises + ------ + ValueError + Error message if validation fails, None otherwise. + """ + if "mlip_config" in port_namespace: + if "mlip_config" not in inputs: + raise InputValidationError("No config file given") + mlip_dict = inputs.mlip_config.as_dictionary() + list_of_keys = ["train_file", "valid_file", "test_file", "name"] + for key in list_of_keys: + if key not in mlip_dict: + raise InputValidationError(f"Mandatory key {key} not in config file") + # Check if the keys actually correspond to a path except name which is + # just the name to use for the output files + if key in mlip_dict and key != "name": + if Path(key).exists() is False: + raise InputValidationError(f"Path given for {key} does not exist") + + +class Train(CalcJob): # numpydoc ignore=PR01 + """ + Calcjob implementation to train mlips. + + Attributes + ---------- + DEFAULT_OUTPUT_FILE : str + Default stdout file name. + DEFAULT_INPUT_FILE : str + Default input file name. + LOG_FILE : str + Default log file name. + + Methods + ------- + define(spec: CalcJobProcessSpec) -> None: + Define the process specification, its inputs, outputs and exit codes. + validate_inputs(value: dict, port_namespace: PortNamespace) -> Optional[str]: + Check if the inputs are valid. + prepare_for_submission(folder: Folder) -> CalcInfo: + Create the input files for the `CalcJob`. + """ + + DEFAULT_OUTPUT_FILE = "aiida-stdout.txt" + DEFAULT_INPUT_FILE = "aiida.xyz" + LOG_FILE = "aiida.log" + + @classmethod + def define(cls, spec: CalcJobProcessSpec) -> None: + """ + Define the process specification, its inputs, outputs and exit codes. + + Parameters + ---------- + spec : `aiida.engine.CalcJobProcessSpec` + The calculation job process spec to define. + """ + super().define(spec) + spec.inputs.validator = validate_inputs + # Define inputs + spec.input( + "mlip_config", + valid_type=JanusConfigfile, + required=False, + help="Mlip architecture to use for calculation, defaults to mace", + ) + spec.output("model", valid_type=ModelData) + spec.output("compiled_model", valid_type=SinglefileData) + spec.output( + "results_dict", + valid_type=Dict, + help="The `results_dict` output node of the successful calculation.", + ) + spec.output("logs", valid_type=FolderData) + spec.output("checkpoints", valid_type=FolderData) + spec.default_output_node = "results_dict" + # Exit codes + spec.exit_code( + 305, + "ERROR_MISSING_OUTPUT_FILES", + message="Some output files missing or cannot be read", + ) + + # pylint: disable=too-many-locals + def prepare_for_submission( + self, folder: aiida.common.folders.Folder + ) -> datastructures.CalcInfo: + """ + Create the input files for the `Calcjob`. + + Parameters + ---------- + folder : aiida.common.folders.Folder + An `aiida.common.folders.Folder` to temporarily write files on disk. + + Returns + ------- + aiida.common.datastructures.CalcInfo + An instance of `aiida.common.datastructures.CalcInfo`. + """ + cmd_line = {} + + cmd_line["mlip-config"] = "mlip_train.yaml" + config_parse = self.inputs.config.get_content() + mlip_dict = self.inputs.mlip_config.as_dictionary() + # Copy config file content inside the folder where the calculation is run + with folder.open("mlip_config.yaml", "w", encoding="utf-8") as configfile: + configfile.write(config_parse) + + model_dir = Path(mlip_dict.get("model_dir", ".")) + model_output = model_dir / f"{mlip_dict['name']}.model" + compiled_model_output = model_dir / f"{mlip_dict['name']}_compiled.model" + + codeinfo = datastructures.CodeInfo() + + # Initialize cmdline_params with train command + codeinfo.cmdline_params = ["train"] + + for flag, value in cmd_line.items(): + codeinfo.cmdline_params += [f"--{flag}", str(value)] + + # Node where the code is saved + codeinfo.code_uuid = self.inputs.code.uuid + # Save name of output as you need it for running the code + codeinfo.stdout_name = self.metadata.options.output_filename + + calcinfo = datastructures.CalcInfo() + calcinfo.codes_info = [codeinfo] + # Save the info about the node where the calc is stored + calcinfo.uuid = str(self.uuid) + # Retrieve output files + calcinfo.retrieve_list = [ + self.metadata.options.output_filename, + self.uuid, + mlip_dict["log_dir"], + mlip_dict["result_dir"], + mlip_dict["checkpoint_dir"], + model_output, + compiled_model_output, + ] + + return calcinfo diff --git a/aiida_mlip/parsers/train_parser.py b/aiida_mlip/parsers/train_parser.py new file mode 100644 index 00000000..85baa773 --- /dev/null +++ b/aiida_mlip/parsers/train_parser.py @@ -0,0 +1,117 @@ +""" +Parser for mlip train. +""" + +from pathlib import Path + +from ase.io import read + +from aiida.engine import ExitCode +from aiida.orm import Dict, FolderData +from aiida.orm.nodes.process.process import ProcessNode +from aiida.parsers.parser import Parser + +from aiida_mlip.data.model import ModelData +from aiida_mlip.helpers.converters import convert_numpy + + +class TrainParser(Parser): + """ + Parser class for parsing output of calculation. + + Parameters + ---------- + node : aiida.orm.nodes.process.process.ProcessNode + ProcessNode of calculation. + + Methods + ------- + __init__(node: aiida.orm.nodes.process.process.ProcessNode) + Initialize the SPParser instance. + + parse(**kwargs: Any) -> int: + Parse outputs, store results in the database. + + Returns + ------- + int + An exit code. + + Raises + ------ + exceptions.ParsingError + If the ProcessNode being passed was not produced by a singlePointCalculation. + """ + + def __init__(self, node: ProcessNode): + """ + Check that the ProcessNode being passed was produced by a `Singlepoint`. + + Parameters + ---------- + node : aiida.orm.nodes.process.process.ProcessNode + ProcessNode of calculation. + """ + super().__init__(node) + + # disable for now + # pylint: disable=too-many-locals + def parse(self, **kwargs) -> int: + """ + Parse outputs, store results in the database. + + Parameters + ---------- + **kwargs : Any + Any keyword arguments. + + Returns + ------- + int + An exit code. + """ + remote_dir = Path(self.node.get_remote_workdir()) + mlip_dict = self.node.get_option("mlip_config").as_dictionary() + log_dir = remote_dir / Path(mlip_dict.get("log_dir", "logs")) + checkpoint_dir = remote_dir / Path( + mlip_dict.get("checkpoint_dir", "checkpoints") + ) + results_dir = remote_dir / Path(mlip_dict.get("results_dir", "results")) + model_dir = remote_dir / Path(mlip_dict.get("model_dir", "")) + + output_filename = self.node.get_option("output_filename") + model_output = model_dir / f"{mlip_dict['name']}.model" + compiled_model_output = model_dir / f"{mlip_dict['name']}_compiled.model" + result_name = results_dir / f"{mlip_dict['name']}_run-2024.txt" + + # Check that folder content is as expected + files_retrieved = self.retrieved.list_object_names() + + files_expected = {output_filename} + if not files_expected.issubset(files_retrieved): + self.logger.error( + f"Found files '{files_retrieved}', expected to find '{files_expected}'" + ) + return self.exit_codes.ERROR_MISSING_OUTPUT_FILES + + # Need to change the architecture + architecture = "mace_mp" + model = ModelData.local_file(model_output, architecture=architecture) + compiled_model = ModelData.local_file( + compiled_model_output, architecture=architecture + ) + self.out("model", model) + self.out("compiled_model", compiled_model) + + content = read(result_name) + results = convert_numpy(content.todict()) + results_node = Dict(results) + self.out("results_dict", results_node) + + log_node = FolderData(log_dir) + self.out("logs", log_node) + + checkpoint_node = FolderData(checkpoint_dir) + self.out("checkpoints", checkpoint_node) + + return ExitCode(0) diff --git a/tests/calculations/configs/mlip_train.yml b/tests/calculations/configs/mlip_train.yml new file mode 100644 index 00000000..4979c06d --- /dev/null +++ b/tests/calculations/configs/mlip_train.yml @@ -0,0 +1,45 @@ +model: ScaleShiftMACE +train_file: "../structures/mlip_train.xyz" +valid_file: "../structures/mlip_valid.xyz" +test_file: "../structures/mlip_test.xyz" +loss: 'universal' +energy_weight: 1 +forces_weight: 10 +stress_weight: 100 +compute_stress: True +energy_key: 'dft_energy' +forces_key: 'dft_forces' +stress_key: 'dft_stress' +eval_interval: 2 +error_table: PerAtomRMSE +# main model params +interaction_first: "RealAgnosticResidualInteractionBlock" +interaction: "RealAgnosticResidualInteractionBlock" +num_interactions: 2 +correlation: 3 +max_ell: 3 +r_max: 4.0 +max_L: 0 +num_channels: 16 +num_radial_basis: 6 +MLP_irreps: '16x0e' +# end model params +scaling: 'rms_forces_scaling' +lr: 0.005 +weight_decay: 1e-8 +ema: True +ema_decay: 0.995 +scheduler_patience: 5 +batch_size: 4 +valid_batch_size: 4 +max_num_epochs: 1 +patience: 50 +amsgrad: True +default_dtype: float32 +device: cpu +distributed: False +seed: 2024 +clip_grad: 100 +keep_checkpoints: False +keep_isolated_atoms: True +save_cpu: True diff --git a/tests/calculations/configs/test.model b/tests/calculations/configs/test.model new file mode 100644 index 0000000000000000000000000000000000000000..31e82942296aa332cbd3b61c4d1f43a63d9057d9 GIT binary patch literal 1116140 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z7s(9G=0E-3*9Ca>lJmJFCq%W5Rq8WqS{Dw6sMFQUfF1IovRR+0iF^^B!h%#UcX!Hz zk5%f=Eu3G(*KBn4vVNC*sBG5zqxR0ktCx9u6HwNHoW(pTEPHGL;# zV8G$UsUV=MP~4JFAPBx}6#$z{;l8A^c`z?8z(KCW6RwFsHKT6yYs{q^AM0CuYyZf2 zfaMSJOu*~cWrk++4=nL`3cn^P?S_aG##lDvnj}ALCyrlxb;V`~HGQq&rJF5*&mM{0 z55De*uUd*)DV{WOO_D#>PGhfHL3icAV>7LapMR9!lVYeaXj2d-#~%!K*274B z29GKx@7ycwWsQ9{lb!csdR0ImE`l0IHwFa$^<94vqy{CX%a? zOWJeX5zqj6-AGS2Iq=v_@9tb$T?@S0L)^$cGvsMW$gpWfo5>>HR~H-R3x zXO?Uu&A^CX-o=@Q>*c_+hH3Uf zTamH+^os*$a&V^Ai{!wwhN<%kTamH$(Bhc`ui{L@-p^JPxtNAFzr(ElHt|L?mapQ17m!$d*0IerK0CM3kmdWeTrJFS+@@VZe;VH7 zCG^Ge^;q2q6VAJZCd{wp5*o35gOxjBWDR8mf3H?>kiGrW4d3k3+S6= Date: Wed, 15 May 2024 13:42:45 +0100 Subject: [PATCH 03/18] Apply suggestions from code review Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> --- aiida_mlip/calculations/train.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index f37de575..eb744e23 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -28,21 +28,21 @@ def validate_inputs( Raises ------ - ValueError + InputValidationError Error message if validation fails, None otherwise. """ if "mlip_config" in port_namespace: if "mlip_config" not in inputs: raise InputValidationError("No config file given") mlip_dict = inputs.mlip_config.as_dictionary() - list_of_keys = ["train_file", "valid_file", "test_file", "name"] - for key in list_of_keys: + required_keys = ["train_file", "valid_file", "test_file", "name"] + for key in required_keys: if key not in mlip_dict: raise InputValidationError(f"Mandatory key {key} not in config file") # Check if the keys actually correspond to a path except name which is # just the name to use for the output files - if key in mlip_dict and key != "name": - if Path(key).exists() is False: + if key != "name": + if not Path(key).exists(): raise InputValidationError(f"Path given for {key} does not exist") From f5bfba8f9a136e3a3ee8da898a0d11f5f681a2e7 Mon Sep 17 00:00:00 2001 From: Federica Zanca <93498393+federicazanca@users.noreply.github.com> Date: Wed, 15 May 2024 14:15:54 +0100 Subject: [PATCH 04/18] Apply suggestions from code review Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> --- aiida_mlip/calculations/train.py | 2 +- aiida_mlip/parsers/train_parser.py | 11 +++++------ 2 files changed, 6 insertions(+), 7 deletions(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index eb744e23..61913f17 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -35,7 +35,7 @@ def validate_inputs( if "mlip_config" not in inputs: raise InputValidationError("No config file given") mlip_dict = inputs.mlip_config.as_dictionary() - required_keys = ["train_file", "valid_file", "test_file", "name"] + required_keys = ("train_file", "valid_file", "test_file", "name") for key in required_keys: if key not in mlip_dict: raise InputValidationError(f"Mandatory key {key} not in config file") diff --git a/aiida_mlip/parsers/train_parser.py b/aiida_mlip/parsers/train_parser.py index 85baa773..1cd4ccfc 100644 --- a/aiida_mlip/parsers/train_parser.py +++ b/aiida_mlip/parsers/train_parser.py @@ -72,12 +72,11 @@ def parse(self, **kwargs) -> int: """ remote_dir = Path(self.node.get_remote_workdir()) mlip_dict = self.node.get_option("mlip_config").as_dictionary() - log_dir = remote_dir / Path(mlip_dict.get("log_dir", "logs")) - checkpoint_dir = remote_dir / Path( - mlip_dict.get("checkpoint_dir", "checkpoints") - ) - results_dir = remote_dir / Path(mlip_dict.get("results_dir", "results")) - model_dir = remote_dir / Path(mlip_dict.get("model_dir", "")) + remote_dirs = {typ: remote_dir / mlip_dict.get(f"{typ}_dir", default) + for typ, default in (("log", "logs"), + ("checkpoint", "checkpoints"), + ("results", "results"), + ("model", ""))} output_filename = self.node.get_option("output_filename") model_output = model_dir / f"{mlip_dict['name']}.model" From 839eea68f55f874be42961a385d88ba701dc27d1 Mon Sep 17 00:00:00 2001 From: federica Date: Fri, 17 May 2024 16:11:08 +0100 Subject: [PATCH 05/18] working version of train --- aiida_mlip/calculations/train.py | 69 +++++++++++++++++------ aiida_mlip/parsers/train_parser.py | 57 ++++++++++++------- examples/calculations/submit_train.py | 34 +++++++++++ pyproject.toml | 3 + tests/calculations/configs/mlip_train.yml | 7 ++- 5 files changed, 132 insertions(+), 38 deletions(-) create mode 100644 examples/calculations/submit_train.py diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index 61913f17..82291d78 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -34,16 +34,17 @@ def validate_inputs( if "mlip_config" in port_namespace: if "mlip_config" not in inputs: raise InputValidationError("No config file given") - mlip_dict = inputs.mlip_config.as_dictionary() - required_keys = ("train_file", "valid_file", "test_file", "name") + config_file = inputs["mlip_config"] + if "name" not in config_file: + raise InputValidationError("key 'name' must be defined in the config file") + required_keys = ("train_file", "valid_file", "test_file") for key in required_keys: - if key not in mlip_dict: + if key not in config_file: raise InputValidationError(f"Mandatory key {key} not in config file") # Check if the keys actually correspond to a path except name which is # just the name to use for the output files - if key != "name": - if not Path(key).exists(): - raise InputValidationError(f"Path given for {key} does not exist") + if not Path(config_file.as_dictionary[key]).exists(): + raise InputValidationError(f"Path given for {key} does not exist") class Train(CalcJob): # numpydoc ignore=PR01 @@ -84,7 +85,7 @@ def define(cls, spec: CalcJobProcessSpec) -> None: The calculation job process spec to define. """ super().define(spec) - spec.inputs.validator = validate_inputs + # Define inputs spec.input( "mlip_config", @@ -92,6 +93,24 @@ def define(cls, spec: CalcJobProcessSpec) -> None: required=False, help="Mlip architecture to use for calculation, defaults to mace", ) + spec.input( + "metadata.options.output_filename", + valid_type=str, + default=cls.DEFAULT_OUTPUT_FILE, + ) + spec.input( + "metadata.options.input_filename", + valid_type=str, + default=cls.DEFAULT_INPUT_FILE, + ) + spec.input( + "metadata.options.scheduler_stdout", + valid_type=str, + 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.validator = validate_inputs spec.output("model", valid_type=ModelData) spec.output("compiled_model", valid_type=SinglefileData) spec.output( @@ -128,11 +147,29 @@ def prepare_for_submission( """ cmd_line = {} - cmd_line["mlip-config"] = "mlip_train.yaml" - config_parse = self.inputs.config.get_content() - mlip_dict = self.inputs.mlip_config.as_dictionary() + cmd_line["mlip-config"] = "mlip_train.yml" + + mlip_dict = self.inputs.mlip_config.as_dictionary + config_parse = self.inputs.mlip_config.get_content() + # Extract paths from the config + abs_train_folder = (Path(mlip_dict["train_file"])).resolve() + + abs_test_folder = (Path(mlip_dict["test_file"])).resolve() + + abs_valid_folder = (Path(mlip_dict["valid_file"])).resolve() + # Update the config file with absolute paths + config_parse = config_parse.replace( + mlip_dict["train_file"], str(abs_train_folder) + ) + config_parse = config_parse.replace( + mlip_dict["test_file"], str(abs_test_folder) + ) + config_parse = config_parse.replace( + mlip_dict["valid_file"], str(abs_valid_folder) + ) + # Copy config file content inside the folder where the calculation is run - with folder.open("mlip_config.yaml", "w", encoding="utf-8") as configfile: + with folder.open("mlip_train.yml", "w", encoding="utf-8") as configfile: configfile.write(config_parse) model_dir = Path(mlip_dict.get("model_dir", ".")) @@ -160,11 +197,11 @@ def prepare_for_submission( calcinfo.retrieve_list = [ self.metadata.options.output_filename, self.uuid, - mlip_dict["log_dir"], - mlip_dict["result_dir"], - mlip_dict["checkpoint_dir"], - model_output, - compiled_model_output, + mlip_dict.get("log_dir", "logs"), + mlip_dict.get("result_dir", "results"), + mlip_dict.get("checkpoint_dir", "checkpoints"), + str(model_output), + str(compiled_model_output), ] return calcinfo diff --git a/aiida_mlip/parsers/train_parser.py b/aiida_mlip/parsers/train_parser.py index 1cd4ccfc..d9feb1c6 100644 --- a/aiida_mlip/parsers/train_parser.py +++ b/aiida_mlip/parsers/train_parser.py @@ -2,17 +2,15 @@ Parser for mlip train. """ +import ast from pathlib import Path -from ase.io import read - from aiida.engine import ExitCode from aiida.orm import Dict, FolderData from aiida.orm.nodes.process.process import ProcessNode from aiida.parsers.parser import Parser from aiida_mlip.data.model import ModelData -from aiida_mlip.helpers.converters import convert_numpy class TrainParser(Parser): @@ -71,17 +69,24 @@ def parse(self, **kwargs) -> int: An exit code. """ remote_dir = Path(self.node.get_remote_workdir()) - mlip_dict = self.node.get_option("mlip_config").as_dictionary() - remote_dirs = {typ: remote_dir / mlip_dict.get(f"{typ}_dir", default) - for typ, default in (("log", "logs"), - ("checkpoint", "checkpoints"), - ("results", "results"), - ("model", ""))} + print(self.node.inputs.mlip_config) + mlip_dict = self.node.inputs.mlip_config.as_dictionary + remote_dirs = { + typ: remote_dir / mlip_dict.get(f"{typ}_dir", default) + for typ, default in ( + ("log", "logs"), + ("checkpoint", "checkpoints"), + ("results", "results"), + ("model", ""), + ) + } output_filename = self.node.get_option("output_filename") - model_output = model_dir / f"{mlip_dict['name']}.model" - compiled_model_output = model_dir / f"{mlip_dict['name']}_compiled.model" - result_name = results_dir / f"{mlip_dict['name']}_run-2024.txt" + model_output = remote_dirs["model"] / f"{mlip_dict['name']}.model" + compiled_model_output = ( + remote_dirs["model"] / f"{mlip_dict['name']}_compiled.model" + ) + result_name = remote_dirs["results"] / f"{mlip_dict['name']}_run-2024_train.txt" # Check that folder content is as expected files_retrieved = self.retrieved.list_object_names() @@ -93,6 +98,7 @@ def parse(self, **kwargs) -> int: ) return self.exit_codes.ERROR_MISSING_OUTPUT_FILES + # Save models as outputs # Need to change the architecture architecture = "mace_mp" model = ModelData.local_file(model_output, architecture=architecture) @@ -102,15 +108,28 @@ def parse(self, **kwargs) -> int: self.out("model", model) self.out("compiled_model", compiled_model) - content = read(result_name) - results = convert_numpy(content.todict()) - results_node = Dict(results) - self.out("results_dict", results_node) - - log_node = FolderData(log_dir) + # In the result file find the last dictionary + with open(result_name, encoding="utf-8") as file: + last_dict_str = None + for line in file: + try: + last_dict_str = ast.literal_eval(line.strip()) + except (SyntaxError, ValueError): + continue + + # Convert the last dictionary string to a Dict + if last_dict_str is not None: + results_node = Dict(last_dict_str) + self.out("results_dict", results_node) + else: + raise ValueError("No valid dictionary in the file") + + # Save log folder as output + log_node = FolderData(tree=remote_dirs["log"]) self.out("logs", log_node) - checkpoint_node = FolderData(checkpoint_dir) + # Save checkpoint folder as output + checkpoint_node = FolderData(tree=remote_dirs["checkpoint"]) self.out("checkpoints", checkpoint_node) return ExitCode(0) diff --git a/examples/calculations/submit_train.py b/examples/calculations/submit_train.py new file mode 100644 index 00000000..627bb791 --- /dev/null +++ b/examples/calculations/submit_train.py @@ -0,0 +1,34 @@ +"""Example code for submitting training calculation""" + +from pathlib import Path + +from aiida.engine import run_get_node +from aiida.orm import load_code +from aiida.plugins import CalculationFactory + +from aiida_mlip.data.config import JanusConfigfile + +# Add the required inputs for aiida +metadata = {"options": {"resources": {"num_machines": 1}}} +code = load_code("janus@localhost") + +# All the other paramenters we want them from the config file +# We want to pass it as a AiiDA data type for the provenance +mlip_config = JanusConfigfile( + ( + Path(__file__).parent / "../../tests/calculations/configs/mlip_train.yml" + ).resolve() +) + +# Define calculation to run +trainCalculation = CalculationFactory("janus.train") + +# Run calculation +result, node = run_get_node( + trainCalculation, + code=code, + metadata=metadata, + mlip_config=mlip_config, +) +print(f"Printing results from calculation: {result}") +print(f"Printing node of calculation: {node}") diff --git a/pyproject.toml b/pyproject.toml index d2bfe954..f752e386 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -30,6 +30,7 @@ python = "^3.9" aiida-core = "^2.5" ase = "^3.22.1" voluptuous = "^0.14" +mace-torch = {git = "https://github.com/ACEsuit/mace.git", rev = "develop"} [tool.poetry.group.dev.dependencies] coverage = {extras = ["toml"], version = "^7.4.1"} @@ -71,11 +72,13 @@ build-backend = "poetry.core.masonry.api" "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" [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" [tool.black] line-length = 88 diff --git a/tests/calculations/configs/mlip_train.yml b/tests/calculations/configs/mlip_train.yml index 4979c06d..eb5749e9 100644 --- a/tests/calculations/configs/mlip_train.yml +++ b/tests/calculations/configs/mlip_train.yml @@ -1,7 +1,8 @@ +name: 'test' model: ScaleShiftMACE -train_file: "../structures/mlip_train.xyz" -valid_file: "../structures/mlip_valid.xyz" -test_file: "../structures/mlip_test.xyz" +train_file: "../../tests/calculations/structures/mlip_train.xyz" +valid_file: "../../tests/calculations/structures/mlip_valid.xyz" +test_file: "../../tests/calculations/structures/mlip_test.xyz" loss: 'universal' energy_weight: 1 forces_weight: 10 From 1820ee1503c56787c6dbd21de0c5287428fa7aa5 Mon Sep 17 00:00:00 2001 From: Federica Zanca <93498393+federicazanca@users.noreply.github.com> Date: Fri, 17 May 2024 16:16:02 +0100 Subject: [PATCH 06/18] Update aiida_mlip/calculations/train.py Co-authored-by: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> --- aiida_mlip/calculations/train.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index 82291d78..da788057 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -116,7 +116,7 @@ def define(cls, spec: CalcJobProcessSpec) -> None: spec.output( "results_dict", valid_type=Dict, - help="The `results_dict` output node of the successful calculation.", + help="The `results_dict` output node of the training.", ) spec.output("logs", valid_type=FolderData) spec.output("checkpoints", valid_type=FolderData) From c2d531fb388f59851abcba21cdfc6373b78cfebd Mon Sep 17 00:00:00 2001 From: federica Date: Fri, 17 May 2024 16:56:05 +0100 Subject: [PATCH 07/18] change parse structure cause too many variables --- aiida_mlip/calculations/train.py | 34 +++---- aiida_mlip/parsers/base_parser.py | 6 +- aiida_mlip/parsers/train_parser.py | 132 ++++++++++++++++++++------ examples/calculations/submit_train.py | 2 +- 4 files changed, 120 insertions(+), 54 deletions(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index da788057..4cd04f55 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -55,10 +55,6 @@ class Train(CalcJob): # numpydoc ignore=PR01 ---------- DEFAULT_OUTPUT_FILE : str Default stdout file name. - DEFAULT_INPUT_FILE : str - Default input file name. - LOG_FILE : str - Default log file name. Methods ------- @@ -71,8 +67,6 @@ class Train(CalcJob): # numpydoc ignore=PR01 """ DEFAULT_OUTPUT_FILE = "aiida-stdout.txt" - DEFAULT_INPUT_FILE = "aiida.xyz" - LOG_FILE = "aiida.log" @classmethod def define(cls, spec: CalcJobProcessSpec) -> None: @@ -90,19 +84,15 @@ def define(cls, spec: CalcJobProcessSpec) -> None: spec.input( "mlip_config", valid_type=JanusConfigfile, - required=False, - help="Mlip architecture to use for calculation, defaults to mace", + required=True, + help="Config file with parameters for training", ) spec.input( "metadata.options.output_filename", valid_type=str, default=cls.DEFAULT_OUTPUT_FILE, ) - spec.input( - "metadata.options.input_filename", - valid_type=str, - default=cls.DEFAULT_INPUT_FILE, - ) + spec.input( "metadata.options.scheduler_stdout", valid_type=str, @@ -145,10 +135,8 @@ def prepare_for_submission( aiida.common.datastructures.CalcInfo An instance of `aiida.common.datastructures.CalcInfo`. """ - cmd_line = {} - - cmd_line["mlip-config"] = "mlip_train.yml" - + # The config file needs to be copied in the working folder + # Read content mlip_dict = self.inputs.mlip_config.as_dictionary config_parse = self.inputs.mlip_config.get_content() # Extract paths from the config @@ -172,15 +160,14 @@ def prepare_for_submission( with folder.open("mlip_train.yml", "w", encoding="utf-8") as configfile: configfile.write(config_parse) - model_dir = Path(mlip_dict.get("model_dir", ".")) - model_output = model_dir / f"{mlip_dict['name']}.model" - compiled_model_output = model_dir / f"{mlip_dict['name']}_compiled.model" - codeinfo = datastructures.CodeInfo() # Initialize cmdline_params with train command codeinfo.cmdline_params = ["train"] - + # Create the rest of the command line + cmd_line = {} + cmd_line["mlip-config"] = "mlip_train.yml" + # Add cmd line params to codeinfo for flag, value in cmd_line.items(): codeinfo.cmdline_params += [f"--{flag}", str(value)] @@ -194,6 +181,9 @@ def prepare_for_submission( # Save the info about the node where the calc is stored calcinfo.uuid = str(self.uuid) # Retrieve output files + model_dir = Path(mlip_dict.get("model_dir", ".")) + model_output = model_dir / f"{mlip_dict['name']}.model" + compiled_model_output = model_dir / f"{mlip_dict['name']}_compiled.model" calcinfo.retrieve_list = [ self.metadata.options.output_filename, self.uuid, diff --git a/aiida_mlip/parsers/base_parser.py b/aiida_mlip/parsers/base_parser.py index 6ccbe716..8b48eab8 100644 --- a/aiida_mlip/parsers/base_parser.py +++ b/aiida_mlip/parsers/base_parser.py @@ -20,7 +20,7 @@ class BaseParser(Parser): Methods ------- __init__(node: aiida.orm.nodes.process.process.ProcessNode) - Initialize the SPParser instance. + Initialize the BaseParser instance. parse(**kwargs: Any) -> int: Parse outputs, store results in the database. @@ -33,12 +33,12 @@ class BaseParser(Parser): Raises ------ exceptions.ParsingError - If the ProcessNode being passed was not produced by a singlePointCalculation. + If the ProcessNode being passed was not produced by a `Base` Calcjob. """ def __init__(self, node: ProcessNode): """ - Check that the ProcessNode being passed was produced by a `Singlepoint`. + Check that the ProcessNode being passed was produced by a `Base` Calcjob. Parameters ---------- diff --git a/aiida_mlip/parsers/train_parser.py b/aiida_mlip/parsers/train_parser.py index d9feb1c6..73d5ccd1 100644 --- a/aiida_mlip/parsers/train_parser.py +++ b/aiida_mlip/parsers/train_parser.py @@ -4,6 +4,7 @@ import ast from pathlib import Path +from typing import Any from aiida.engine import ExitCode from aiida.orm import Dict, FolderData @@ -25,11 +26,26 @@ class TrainParser(Parser): Methods ------- __init__(node: aiida.orm.nodes.process.process.ProcessNode) - Initialize the SPParser instance. + Initialize the TrainParser instance. parse(**kwargs: Any) -> int: Parse outputs, store results in the database. + _get_remote_dirs(mlip_dict: [str, Any]) -> [str, Path]: + Get the remote directories based on mlip config file. + + _validate_retrieved_files(output_filename: str, model_name: str) -> bool: + Validate that the expected files have been retrieved. + + _save_models(model_output: Path, compiled_model_output: Path) -> None: + Save model and compiled model as outputs. + + _parse_results(result_name: Path) -> None: + Parse the results file and store the results dictionary. + + _save_folders(remote_dirs: [str, Path]) -> None: + Save log and checkpoint folders as outputs. + Returns ------- int @@ -38,12 +54,12 @@ class TrainParser(Parser): Raises ------ exceptions.ParsingError - If the ProcessNode being passed was not produced by a singlePointCalculation. + If the ProcessNode being passed was not produced by a `Train` Calcjob. """ def __init__(self, node: ProcessNode): """ - Check that the ProcessNode being passed was produced by a `Singlepoint`. + Initialize the TrainParser instance. Parameters ---------- @@ -52,11 +68,9 @@ def __init__(self, node: ProcessNode): """ super().__init__(node) - # disable for now - # pylint: disable=too-many-locals - def parse(self, **kwargs) -> int: + def parse(self, **kwargs: Any) -> int: """ - Parse outputs, store results in the database. + Parse outputs and store results in the database. Parameters ---------- @@ -68,11 +82,42 @@ def parse(self, **kwargs) -> int: int An exit code. """ - remote_dir = Path(self.node.get_remote_workdir()) - print(self.node.inputs.mlip_config) mlip_dict = self.node.inputs.mlip_config.as_dictionary - remote_dirs = { - typ: remote_dir / mlip_dict.get(f"{typ}_dir", default) + output_filename = self.node.get_option("output_filename") + remote_dirs = self._get_remote_dirs(mlip_dict) + + model_output = remote_dirs["model"] / f"{mlip_dict['name']}.model" + compiled_model_output = ( + remote_dirs["model"] / f"{mlip_dict['name']}_compiled.model" + ) + result_name = remote_dirs["results"] / f"{mlip_dict['name']}_run-2024_train.txt" + + if not self._validate_retrieved_files(output_filename, mlip_dict["name"]): + return self.exit_codes.ERROR_MISSING_OUTPUT_FILES + + self._save_models(model_output, compiled_model_output) + self._parse_results(result_name) + self._save_folders(remote_dirs) + + return ExitCode(0) + + def _get_remote_dirs(self, mlip_dict: dict) -> dict: + """ + Get the remote directories based on mlip config file. + + Parameters + ---------- + mlip_dict : dict + Dictionary containing mlip config file. + + Returns + ------- + dict + Dictionary of remote directories. + """ + rem_dir = Path(self.node.get_remote_workdir()) + return { + typ: rem_dir / mlip_dict.get(f"{typ}_dir", default) for typ, default in ( ("log", "logs"), ("checkpoint", "checkpoints"), @@ -81,34 +126,61 @@ def parse(self, **kwargs) -> int: ) } - output_filename = self.node.get_option("output_filename") - model_output = remote_dirs["model"] / f"{mlip_dict['name']}.model" - compiled_model_output = ( - remote_dirs["model"] / f"{mlip_dict['name']}_compiled.model" - ) - result_name = remote_dirs["results"] / f"{mlip_dict['name']}_run-2024_train.txt" + def _validate_retrieved_files(self, output_filename: str, model_name: str) -> bool: + """ + Validate that the expected files have been retrieved. - # Check that folder content is as expected + Parameters + ---------- + output_filename : str + The expected output filename. + model_name : str + The name of the model as found in the config file key `name`. + + Returns + ------- + bool + True if the expected files are retrieved, False otherwise. + """ files_retrieved = self.retrieved.list_object_names() + files_expected = {output_filename, f"{model_name}.model"} - files_expected = {output_filename} if not files_expected.issubset(files_retrieved): self.logger.error( f"Found files '{files_retrieved}', expected to find '{files_expected}'" ) - return self.exit_codes.ERROR_MISSING_OUTPUT_FILES + return False + return True - # Save models as outputs - # Need to change the architecture + def _save_models(self, model_output: Path, compiled_model_output: Path) -> None: + """ + Save model and compiled model as outputs. + + Parameters + ---------- + model_output : Path + Path to the model output file. + compiled_model_output : Path + Path to the compiled model output file. + """ architecture = "mace_mp" model = ModelData.local_file(model_output, architecture=architecture) compiled_model = ModelData.local_file( compiled_model_output, architecture=architecture ) + self.out("model", model) self.out("compiled_model", compiled_model) - # In the result file find the last dictionary + def _parse_results(self, result_name: Path) -> None: + """ + Parse the results file and store the results dictionary. + + Parameters + ---------- + result_name : Path + Path to the result file. + """ with open(result_name, encoding="utf-8") as file: last_dict_str = None for line in file: @@ -117,19 +189,23 @@ def parse(self, **kwargs) -> int: except (SyntaxError, ValueError): continue - # Convert the last dictionary string to a Dict if last_dict_str is not None: results_node = Dict(last_dict_str) self.out("results_dict", results_node) else: raise ValueError("No valid dictionary in the file") - # Save log folder as output + def _save_folders(self, remote_dirs: dict) -> None: + """ + Save log and checkpoint folders as outputs. + + Parameters + ---------- + remote_dirs : dict + Dictionary of remote folders. + """ log_node = FolderData(tree=remote_dirs["log"]) self.out("logs", log_node) - # Save checkpoint folder as output checkpoint_node = FolderData(tree=remote_dirs["checkpoint"]) self.out("checkpoints", checkpoint_node) - - return ExitCode(0) diff --git a/examples/calculations/submit_train.py b/examples/calculations/submit_train.py index 627bb791..1e637fd8 100644 --- a/examples/calculations/submit_train.py +++ b/examples/calculations/submit_train.py @@ -12,7 +12,7 @@ metadata = {"options": {"resources": {"num_machines": 1}}} code = load_code("janus@localhost") -# All the other paramenters we want them from the config file +# All the other parameters we want them from the config file # We want to pass it as a AiiDA data type for the provenance mlip_config = JanusConfigfile( ( From efb46482fab203cbfe00d3d03c8362936b26dd59 Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 20 May 2024 13:57:43 +0100 Subject: [PATCH 08/18] add tests --- aiida_mlip/calculations/train.py | 8 +- tests/calculations/configs/mlip_train.yml | 6 +- tests/calculations/test_train.py | 98 +++++++++++++++++++++++ 3 files changed, 106 insertions(+), 6 deletions(-) create mode 100644 tests/calculations/test_train.py diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index 4cd04f55..9723e2aa 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -32,18 +32,20 @@ def validate_inputs( Error message if validation fails, None otherwise. """ if "mlip_config" in port_namespace: + # Check if a config file is given if "mlip_config" not in inputs: raise InputValidationError("No config file given") config_file = inputs["mlip_config"] + # Check if 'name' keyword is given if "name" not in config_file: raise InputValidationError("key 'name' must be defined in the config file") + # Check if the xyz files paths are given required_keys = ("train_file", "valid_file", "test_file") for key in required_keys: if key not in config_file: raise InputValidationError(f"Mandatory key {key} not in config file") - # Check if the keys actually correspond to a path except name which is - # just the name to use for the output files - if not Path(config_file.as_dictionary[key]).exists(): + # Check if the keys actually correspond to a path + if not ((Path(config_file.as_dictionary[key])).resolve()).exists(): raise InputValidationError(f"Path given for {key} does not exist") diff --git a/tests/calculations/configs/mlip_train.yml b/tests/calculations/configs/mlip_train.yml index eb5749e9..b36b2fd1 100644 --- a/tests/calculations/configs/mlip_train.yml +++ b/tests/calculations/configs/mlip_train.yml @@ -1,8 +1,8 @@ name: 'test' model: ScaleShiftMACE -train_file: "../../tests/calculations/structures/mlip_train.xyz" -valid_file: "../../tests/calculations/structures/mlip_valid.xyz" -test_file: "../../tests/calculations/structures/mlip_test.xyz" +train_file: "./tests/calculations/structures/mlip_train.xyz" +valid_file: "./tests/calculations/structures/mlip_valid.xyz" +test_file: "./tests/calculations/structures/mlip_test.xyz" loss: 'universal' energy_weight: 1 forces_weight: 10 diff --git a/tests/calculations/test_train.py b/tests/calculations/test_train.py new file mode 100644 index 00000000..666de536 --- /dev/null +++ b/tests/calculations/test_train.py @@ -0,0 +1,98 @@ +"""Tests for model train.""" + +import pytest + +from aiida.common import InputValidationError, datastructures + +from aiida_mlip.data.config import JanusConfigfile + + +def test_prepare_train(fixture_sandbox, generate_calc_job, janus_code, config_folder): + """Test generating singlepoint calculation job.""" + + entry_point_name = "janus.train" + config_path = config_folder / "mlip_train.yml" + config = JanusConfigfile(file=config_path) + inputs = { + "metadata": {"options": {"resources": {"num_machines": 1}}}, + "code": janus_code, + "mlip_config": config, + } + + calc_info = generate_calc_job(fixture_sandbox, entry_point_name, inputs) + + retrieve_list = [ + calc_info.uuid, + "aiida-stdout.txt", + "logs", + "results", + "checkpoints", + "test.model", + "test_compiled.model", + ] + + print(sorted(calc_info.retrieve_list)) + print(retrieve_list) + # Check the attributes of the returned `CalcInfo` + assert fixture_sandbox.get_content_list() == ["mlip_train.yml"] + assert isinstance(calc_info, datastructures.CalcInfo) + assert isinstance(calc_info.codes_info[0], datastructures.CodeInfo) + assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) + + +def test_file_error(fixture_sandbox, generate_calc_job, janus_code, config_folder): + """Test error if path for xyz is non existent.""" + + entry_point_name = "janus.train" + config_path = config_folder / "mlip_train.yml" + + # Temporarily modify config file to introduce an error + with open(config_path, encoding="utf-8") as file: + right_path = file.read() + + wrong_path = right_path.replace("mlip_train.xyz", "mlip_train_wrong.xyz") + with open(config_path, "w", encoding="utf-8") as file: + file.write(wrong_path) + + config = JanusConfigfile(file=config_path) + inputs = { + "metadata": {"options": {"resources": {"num_machines": 1}}}, + "code": janus_code, + "mlip_config": config, + } + + with pytest.raises(InputValidationError): + generate_calc_job(fixture_sandbox, entry_point_name, inputs) + # Restore config file + with open(config_path, "w", encoding="utf-8") as file: + file.write(right_path) + + +def test_noname(fixture_sandbox, generate_calc_job, janus_code, config_folder): + """Test error if no 'name' keyword is given in config.""" + + entry_point_name = "janus.train" + config_path = config_folder / "mlip_train.yml" + + # Temporarily modify config file to introduce an error + with open(config_path, encoding="utf-8") as file: + original_lines = file.readlines() + + noname_lines = [line for line in original_lines if "name" not in line] + + with open(config_path, "w", encoding="utf-8") as file: + file.writelines(noname_lines) + + config = JanusConfigfile(file=config_path) + inputs = { + "metadata": {"options": {"resources": {"num_machines": 1}}}, + "code": janus_code, + "mlip_config": config, + } + + with pytest.raises(InputValidationError): + generate_calc_job(fixture_sandbox, entry_point_name, inputs) + + # Restore config file + with open(config_path, "w", encoding="utf-8") as file: + file.writelines(original_lines) From 598e851ec5a77cc6135907799c4e85102f6070bc Mon Sep 17 00:00:00 2001 From: Federica Zanca <93498393+federicazanca@users.noreply.github.com> Date: Mon, 20 May 2024 15:29:37 +0100 Subject: [PATCH 09/18] Update aiida_mlip/calculations/train.py Co-authored-by: Jacob Wilkins <46597752+oerc0122@users.noreply.github.com> --- aiida_mlip/calculations/train.py | 23 +++++++---------------- 1 file changed, 7 insertions(+), 16 deletions(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index 9723e2aa..53f4d2f3 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -142,22 +142,13 @@ def prepare_for_submission( mlip_dict = self.inputs.mlip_config.as_dictionary config_parse = self.inputs.mlip_config.get_content() # Extract paths from the config - abs_train_folder = (Path(mlip_dict["train_file"])).resolve() - - abs_test_folder = (Path(mlip_dict["test_file"])).resolve() - - abs_valid_folder = (Path(mlip_dict["valid_file"])).resolve() - # Update the config file with absolute paths - config_parse = config_parse.replace( - mlip_dict["train_file"], str(abs_train_folder) - ) - config_parse = config_parse.replace( - mlip_dict["test_file"], str(abs_test_folder) - ) - config_parse = config_parse.replace( - mlip_dict["valid_file"], str(abs_valid_folder) - ) - + for file in ("train_file", "test_file", "valid_file"): + abs_path = Path(mlip_dict[file]).resolve() + + # Update the config file with absolute paths + config_parse = config_parse.replace( + mlip_dict[file], str(abs_folder) + ) # Copy config file content inside the folder where the calculation is run with folder.open("mlip_train.yml", "w", encoding="utf-8") as configfile: configfile.write(config_parse) From c0b46e05ed30bf6402b5a9cdc7b8f2f780a3603d Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 20 May 2024 15:32:02 +0100 Subject: [PATCH 10/18] seed remove --- aiida_mlip/parsers/train_parser.py | 2 +- tests/calculations/configs/mlip_train.yml | 1 - 2 files changed, 1 insertion(+), 2 deletions(-) diff --git a/aiida_mlip/parsers/train_parser.py b/aiida_mlip/parsers/train_parser.py index 73d5ccd1..a5ea9caf 100644 --- a/aiida_mlip/parsers/train_parser.py +++ b/aiida_mlip/parsers/train_parser.py @@ -90,7 +90,7 @@ def parse(self, **kwargs: Any) -> int: compiled_model_output = ( remote_dirs["model"] / f"{mlip_dict['name']}_compiled.model" ) - result_name = remote_dirs["results"] / f"{mlip_dict['name']}_run-2024_train.txt" + result_name = remote_dirs["results"] / f"{mlip_dict['name']}_run-123_train.txt" if not self._validate_retrieved_files(output_filename, mlip_dict["name"]): return self.exit_codes.ERROR_MISSING_OUTPUT_FILES diff --git a/tests/calculations/configs/mlip_train.yml b/tests/calculations/configs/mlip_train.yml index b36b2fd1..9f05bca6 100644 --- a/tests/calculations/configs/mlip_train.yml +++ b/tests/calculations/configs/mlip_train.yml @@ -39,7 +39,6 @@ amsgrad: True default_dtype: float32 device: cpu distributed: False -seed: 2024 clip_grad: 100 keep_checkpoints: False keep_isolated_atoms: True From 5d2041a5eef39224c63687e238215c1544098984 Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 20 May 2024 16:15:07 +0100 Subject: [PATCH 11/18] small fixes --- aiida_mlip/calculations/train.py | 7 +++---- aiida_mlip/parsers/train_parser.py | 6 +++--- examples/calculations/submit_train.py | 6 +++--- 3 files changed, 9 insertions(+), 10 deletions(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index 53f4d2f3..f26d4b6c 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -141,14 +141,13 @@ def prepare_for_submission( # Read content mlip_dict = self.inputs.mlip_config.as_dictionary config_parse = self.inputs.mlip_config.get_content() + # Extract paths from the config for file in ("train_file", "test_file", "valid_file"): abs_path = Path(mlip_dict[file]).resolve() - + # Update the config file with absolute paths - config_parse = config_parse.replace( - mlip_dict[file], str(abs_folder) - ) + config_parse = config_parse.replace(mlip_dict[file], str(abs_path)) # Copy config file content inside the folder where the calculation is run with folder.open("mlip_train.yml", "w", encoding="utf-8") as configfile: configfile.write(config_parse) diff --git a/aiida_mlip/parsers/train_parser.py b/aiida_mlip/parsers/train_parser.py index a5ea9caf..d12d2662 100644 --- a/aiida_mlip/parsers/train_parser.py +++ b/aiida_mlip/parsers/train_parser.py @@ -2,7 +2,7 @@ Parser for mlip train. """ -import ast +import json from pathlib import Path from typing import Any @@ -185,8 +185,8 @@ def _parse_results(self, result_name: Path) -> None: last_dict_str = None for line in file: try: - last_dict_str = ast.literal_eval(line.strip()) - except (SyntaxError, ValueError): + last_dict_str = json.loads(line.strip()) + except json.JSONDecodeError: continue if last_dict_str is not None: diff --git a/examples/calculations/submit_train.py b/examples/calculations/submit_train.py index 1e637fd8..28cbaf37 100644 --- a/examples/calculations/submit_train.py +++ b/examples/calculations/submit_train.py @@ -15,9 +15,9 @@ # All the other parameters we want them from the config file # We want to pass it as a AiiDA data type for the provenance mlip_config = JanusConfigfile( - ( - Path(__file__).parent / "../../tests/calculations/configs/mlip_train.yml" - ).resolve() + Path("~/aiida-mlip/tests/calculations/configs/mlip_train.yml") + .expanduser() + .resolve() ) # Define calculation to run From 914be16fb03c51e87e23711c51f7cc7d336ba438 Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 20 May 2024 16:41:08 +0100 Subject: [PATCH 12/18] docs --- .../source/apidoc/aiida_mlip.calculations.rst | 10 +++ docs/source/apidoc/aiida_mlip.parsers.rst | 10 +++ docs/source/user_guide/index.rst | 1 + docs/source/user_guide/training.rst | 86 +++++++++++++++++++ tests/calculations/configs/mlip_train.yml | 3 +- 5 files changed, 109 insertions(+), 1 deletion(-) create mode 100644 docs/source/user_guide/training.rst diff --git a/docs/source/apidoc/aiida_mlip.calculations.rst b/docs/source/apidoc/aiida_mlip.calculations.rst index afa5e235..cda5f940 100644 --- a/docs/source/apidoc/aiida_mlip.calculations.rst +++ b/docs/source/apidoc/aiida_mlip.calculations.rst @@ -44,6 +44,16 @@ aiida\_mlip.calculations.singlepoint module :undoc-members: :show-inheritance: +aiida\_mlip.calculations.train module +------------------------------------- + +.. automodule:: aiida_mlip.calculations.train + :members: + :special-members: + :private-members: + :undoc-members: + :show-inheritance: + Module contents --------------- diff --git a/docs/source/apidoc/aiida_mlip.parsers.rst b/docs/source/apidoc/aiida_mlip.parsers.rst index 9a055908..d4b81ba9 100644 --- a/docs/source/apidoc/aiida_mlip.parsers.rst +++ b/docs/source/apidoc/aiida_mlip.parsers.rst @@ -44,6 +44,16 @@ aiida\_mlip.parsers.sp\_parser module :undoc-members: :show-inheritance: +aiida\_mlip.parsers.train\_parser module +---------------------------------------- + +.. automodule:: aiida_mlip.parsers.train_parser + :members: + :special-members: + :private-members: + :undoc-members: + :show-inheritance: + Module contents --------------- diff --git a/docs/source/user_guide/index.rst b/docs/source/user_guide/index.rst index fa3680f9..3a56c240 100644 --- a/docs/source/user_guide/index.rst +++ b/docs/source/user_guide/index.rst @@ -9,3 +9,4 @@ User guide tutorial data calculations + training diff --git a/docs/source/user_guide/training.rst b/docs/source/user_guide/training.rst new file mode 100644 index 00000000..2ca88025 --- /dev/null +++ b/docs/source/user_guide/training.rst @@ -0,0 +1,86 @@ +=============================== +Training machne learning models +=============================== + +The `Train` class represents a `CalcJob` object within the AiiDA framework, designed for training machine learning models. + +Usage +^^^^^ + +This calculation can be executed using either the `run` or `submit` AiiDA commands. +Below is a usage example with some additional training parameters. These parameters must be AiiDA data types. + +.. code-block:: python + + TrainCalculation = CalculationFactory("janus.train") + submit(TrainCalculation, code=InstalledCode, mlip_config=JanusConfigfile, metadata=Dict({'options': {'output_filename': 'aiida-stdout.txt'}})) + + +The parameters are provided in a config file. Tha mandatory parameters are: + +.. code-block:: yaml + + name: 'test' + train_file: "./tests/calculations/structures/mlip_train.xyz" + valid_file: "./tests/calculations/structures/mlip_valid.xyz" + test_file: "./tests/calculations/structures/mlip_test.xyz" + +while the other parameters are optional. Here is an example (can be found in the tests folder) of a config file with more parameters: +.. code-block:: yaml + + name: 'test' + train_file: "./tests/calculations/structures/mlip_train.xyz" + valid_file: "./tests/calculations/structures/mlip_valid.xyz" + test_file: "./tests/calculations/structures/mlip_test.xyz" + # Optional parameters: + model: ScaleShiftMACE + loss: 'universal' + energy_weight: 1 + forces_weight: 10 + stress_weight: 100 + compute_stress: True + energy_key: 'dft_energy' + forces_key: 'dft_forces' + stress_key: 'dft_stress' + eval_interval: 2 + error_table: PerAtomRMSE + # main model params + interaction_first: "RealAgnosticResidualInteractionBlock" + interaction: "RealAgnosticResidualInteractionBlock" + num_interactions: 2 + correlation: 3 + max_ell: 3 + r_max: 4.0 + max_L: 0 + num_channels: 16 + num_radial_basis: 6 + MLP_irreps: '16x0e' + # end model params + scaling: 'rms_forces_scaling' + lr: 0.005 + weight_decay: 1e-8 + ema: True + ema_decay: 0.995 + scheduler_patience: 5 + batch_size: 4 + valid_batch_size: 4 + max_num_epochs: 1 + patience: 50 + amsgrad: True + default_dtype: float32 + device: cpu + distributed: False + clip_grad: 100 + keep_checkpoints: False + keep_isolated_atoms: True + save_cpu: True + +Submission +^^^^^^^^^^ + +To facilitate the submission process and prepare inputs as AiiDA data types, an example script is provided. +This script can be used as is, submitted to `verdi` as shown + +.. code-block:: python + + verdi run submit_train.py "path/to/mlip_train.yml" diff --git a/tests/calculations/configs/mlip_train.yml b/tests/calculations/configs/mlip_train.yml index 9f05bca6..f8f6a609 100644 --- a/tests/calculations/configs/mlip_train.yml +++ b/tests/calculations/configs/mlip_train.yml @@ -1,8 +1,9 @@ name: 'test' -model: ScaleShiftMACE train_file: "./tests/calculations/structures/mlip_train.xyz" valid_file: "./tests/calculations/structures/mlip_valid.xyz" test_file: "./tests/calculations/structures/mlip_test.xyz" +# Optional parameters: +model: ScaleShiftMACE loss: 'universal' energy_weight: 1 forces_weight: 10 From b04793a3021c9388bece66ba2e6480917a39d736 Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 20 May 2024 16:41:40 +0100 Subject: [PATCH 13/18] docs --- docs/source/user_guide/training.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/user_guide/training.rst b/docs/source/user_guide/training.rst index 2ca88025..e273284a 100644 --- a/docs/source/user_guide/training.rst +++ b/docs/source/user_guide/training.rst @@ -27,7 +27,7 @@ The parameters are provided in a config file. Tha mandatory parameters are: while the other parameters are optional. Here is an example (can be found in the tests folder) of a config file with more parameters: .. code-block:: yaml - + name: 'test' train_file: "./tests/calculations/structures/mlip_train.xyz" valid_file: "./tests/calculations/structures/mlip_valid.xyz" From e88e9f0a27e80051aee8156f162bec8b09184cee Mon Sep 17 00:00:00 2001 From: federica Date: Mon, 20 May 2024 16:43:45 +0100 Subject: [PATCH 14/18] fix --- docs/source/user_guide/training.rst | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/docs/source/user_guide/training.rst b/docs/source/user_guide/training.rst index e273284a..9aad0860 100644 --- a/docs/source/user_guide/training.rst +++ b/docs/source/user_guide/training.rst @@ -1,6 +1,6 @@ -=============================== -Training machne learning models -=============================== +================================ +Training machine learning models +================================ The `Train` class represents a `CalcJob` object within the AiiDA framework, designed for training machine learning models. @@ -26,6 +26,7 @@ The parameters are provided in a config file. Tha mandatory parameters are: test_file: "./tests/calculations/structures/mlip_test.xyz" while the other parameters are optional. Here is an example (can be found in the tests folder) of a config file with more parameters: + .. code-block:: yaml name: 'test' From 2b8af3d8c4c484c2a3004a0aa1497a660c05e907 Mon Sep 17 00:00:00 2001 From: federica Date: Tue, 21 May 2024 14:31:07 +0100 Subject: [PATCH 15/18] small fix --- aiida_mlip/calculations/train.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/aiida_mlip/calculations/train.py b/aiida_mlip/calculations/train.py index f26d4b6c..f8ce249e 100644 --- a/aiida_mlip/calculations/train.py +++ b/aiida_mlip/calculations/train.py @@ -149,7 +149,8 @@ def prepare_for_submission( # Update the config file with absolute paths config_parse = config_parse.replace(mlip_dict[file], str(abs_path)) # Copy config file content inside the folder where the calculation is run - with folder.open("mlip_train.yml", "w", encoding="utf-8") as configfile: + config_copy = "mlip_train.yml" + with folder.open(config_copy, "w", encoding="utf-8") as configfile: configfile.write(config_parse) codeinfo = datastructures.CodeInfo() @@ -158,7 +159,7 @@ def prepare_for_submission( codeinfo.cmdline_params = ["train"] # Create the rest of the command line cmd_line = {} - cmd_line["mlip-config"] = "mlip_train.yml" + cmd_line["mlip-config"] = config_copy # Add cmd line params to codeinfo for flag, value in cmd_line.items(): codeinfo.cmdline_params += [f"--{flag}", str(value)] From d38f20f3ac471bb8d9b506dc015d19b45d83d816 Mon Sep 17 00:00:00 2001 From: federica Date: Tue, 21 May 2024 14:47:43 +0100 Subject: [PATCH 16/18] docs --- README.md | 12 +++++++++++- docs/source/user_guide/training.rst | 4 ++-- 2 files changed, 13 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index cc0c3b3a..27848f4b 100644 --- a/README.md +++ b/README.md @@ -22,7 +22,7 @@ machine learning interatomic potentials aiida plugin - NVE - NVT (Langevin(Eijnden/Ciccotti flavour) and Nosé-Hoover (Melchionna flavour)) - NPT (Nosé-Hoover (Melchiona flavour)) -- [ ] Training ML potentials (MACE only planned) +- [x] Training ML potentials (MACE only planned) - [ ] Fine tunning MLIPs (MACE only planned) The code relies heavily on [janus-core](https://github.com/stfc/janus-core), which handles mlip calculations using ASE. @@ -45,6 +45,7 @@ Registered entry points for aiida.calculations: * janus.opt * janus.sp * janus.md +* janus.train ``` @@ -60,6 +61,11 @@ verdi run submit_md.py "janus@localhost" --struct "path/to/structure" --model "p verdi process list -a # check record of calculation ``` +Models can be trained by using the Train calcjob. In that case the needed inputs are a config file containig the path to train, test and validation xyz file and other optional parameters. Running +```shell +verdi run submit_train.py +``` +a model will be trained using the provided example config file and xyz files (can be found in the tests folder) ## Development @@ -97,6 +103,7 @@ See the [developer guide](https://stfc.github.io/aiida-mlip/developer_guide/inde * [`sp_parser.py`](aiida_mlip/parsers/sp_parser.py): `Parser` for `Singlepoint` calculation. * [`opt_parser.py`](aiida_mlip/parsers/opt_parser.py): `Parser` for `Geomopt` calculation. * [`md_parser.py`](aiida_mlip/parsers/md_parser.py): `Parser` for `MD` calculation. + * [`train_parser.py`](aiida_mlip/parsers/train_parser.py): `Parser` for `Train` calculation. * [`helpers/`](aiida_mlip/helpers/): `Helpers` to run calculations. * [`docs/`](docs/source/): Code documentation * [`apidoc/`](docs/source/apidoc/): API documentation @@ -108,14 +115,17 @@ See the [developer guide](https://stfc.github.io/aiida-mlip/developer_guide/inde * [`submit_singlepoint.py`](examples/calculations/submit_singlepoint.py): Script for submitting a singlepoint calculation * [`submit_geomopt.py`](examples/calculations/submit_geomopt.py): Script for submitting a geometry optimisation calculation * [`submit_md.py`](examples/calculations/submit_md.py): Script for submitting a molecular dynamics calculation + * [`submit_train.py`](examples/calculations/submit_train.py): Script for submitting a train calculation. * [`tests/`](tests/): Basic regression tests using the [pytest](https://docs.pytest.org/en/latest/) framework (submitting a calculation, ...). Install `pip install -e .[testing]` and run `pytest`. * [`conftest.py`](tests/conftest.py): Configuration of fixtures for [pytest](https://docs.pytest.org/en/latest/) * [`calculations/`](tests/calculations): Calculations * [`test_singlepoint.py`](tests/calculations/test_singlepoint.py): Test `SinglePoint` calculation * [`test_geomopt.py`](tests/calculations/test_geomopt.py): Test `Geomopt` calculation * [`test_md.py`](tests/calculations/test_md.py): Test `MD` calculation + * [`test_train.py`](tests/calculations/test_train.py): Test `Train` calculation * [`data/`](tests/data): `ModelData` * [`test_model.py`](tests/data/test_model.py): Test `ModelData` type + * [`test_config.py`](tests/data/test_config.py): Test `JanusConfigfile` type * [`.gitignore`](.gitignore): Telling git which files to ignore * [`.pre-commit-config.yaml`](.pre-commit-config.yaml): Configuration of [pre-commit hooks](https://pre-commit.com/) that sanitize coding style and check for syntax errors. Enable via `pip install -e .[pre-commit] && pre-commit install` * [`LICENSE`](LICENSE): License for the plugin diff --git a/docs/source/user_guide/training.rst b/docs/source/user_guide/training.rst index 9aad0860..4d400dc1 100644 --- a/docs/source/user_guide/training.rst +++ b/docs/source/user_guide/training.rst @@ -80,8 +80,8 @@ Submission ^^^^^^^^^^ To facilitate the submission process and prepare inputs as AiiDA data types, an example script is provided. -This script can be used as is, submitted to `verdi` as shown +This script can be used as is or by changing, in the file, the path to the config file, then submitted to `verdi` as shown .. code-block:: python - verdi run submit_train.py "path/to/mlip_train.yml" + verdi run submit_train.py From 952a0d03d3cabbd8dd97fab110f79f4f9b58cf60 Mon Sep 17 00:00:00 2001 From: federica Date: Tue, 21 May 2024 14:51:10 +0100 Subject: [PATCH 17/18] docs --- docs/source/user_guide/training.rst | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/docs/source/user_guide/training.rst b/docs/source/user_guide/training.rst index 4d400dc1..345647a7 100644 --- a/docs/source/user_guide/training.rst +++ b/docs/source/user_guide/training.rst @@ -84,4 +84,4 @@ This script can be used as is or by changing, in the file, the path to the confi .. code-block:: python - verdi run submit_train.py + verdi run submit_train.py From 730ac96d17e87e67f650624a2b431b246e6e98a1 Mon Sep 17 00:00:00 2001 From: federica Date: Wed, 22 May 2024 16:13:12 +0100 Subject: [PATCH 18/18] tmp_path in test --- tests/calculations/test_train.py | 19 ++++++++++--------- 1 file changed, 10 insertions(+), 9 deletions(-) diff --git a/tests/calculations/test_train.py b/tests/calculations/test_train.py index 666de536..a91e4de2 100644 --- a/tests/calculations/test_train.py +++ b/tests/calculations/test_train.py @@ -40,7 +40,9 @@ def test_prepare_train(fixture_sandbox, generate_calc_job, janus_code, config_fo assert sorted(calc_info.retrieve_list) == sorted(retrieve_list) -def test_file_error(fixture_sandbox, generate_calc_job, janus_code, config_folder): +def test_file_error( + fixture_sandbox, generate_calc_job, janus_code, config_folder, tmp_path +): """Test error if path for xyz is non existent.""" entry_point_name = "janus.train" @@ -51,10 +53,10 @@ def test_file_error(fixture_sandbox, generate_calc_job, janus_code, config_folde right_path = file.read() wrong_path = right_path.replace("mlip_train.xyz", "mlip_train_wrong.xyz") - with open(config_path, "w", encoding="utf-8") as file: + with open(tmp_path / "mlip_config.yml", "w", encoding="utf-8") as file: file.write(wrong_path) - config = JanusConfigfile(file=config_path) + config = JanusConfigfile(file=tmp_path / "mlip_config.yml") inputs = { "metadata": {"options": {"resources": {"num_machines": 1}}}, "code": janus_code, @@ -63,12 +65,11 @@ def test_file_error(fixture_sandbox, generate_calc_job, janus_code, config_folde with pytest.raises(InputValidationError): generate_calc_job(fixture_sandbox, entry_point_name, inputs) - # Restore config file - with open(config_path, "w", encoding="utf-8") as file: - file.write(right_path) -def test_noname(fixture_sandbox, generate_calc_job, janus_code, config_folder): +def test_noname( + fixture_sandbox, generate_calc_job, janus_code, config_folder, tmp_path +): """Test error if no 'name' keyword is given in config.""" entry_point_name = "janus.train" @@ -80,10 +81,10 @@ def test_noname(fixture_sandbox, generate_calc_job, janus_code, config_folder): noname_lines = [line for line in original_lines if "name" not in line] - with open(config_path, "w", encoding="utf-8") as file: + with open(tmp_path / "mlip_config.yml", "w", encoding="utf-8") as file: file.writelines(noname_lines) - config = JanusConfigfile(file=config_path) + config = JanusConfigfile(file=tmp_path / "mlip_config.yml") inputs = { "metadata": {"options": {"resources": {"num_machines": 1}}}, "code": janus_code,