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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,145 @@ | ||
| """Test for running calculations on a FireCREST computer.""" | ||
| from pathlib import Path | ||
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| from aiida import common, engine, manage, orm | ||
| from aiida.common.folders import Folder | ||
| from aiida.engine.processes.calcjobs.tasks import MAX_ATTEMPTS_OPTION | ||
| from aiida.manage.tests.pytest_fixtures import EntryPointManager | ||
| from aiida.parsers import Parser | ||
| import pytest | ||
|
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|
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| @pytest.fixture(name="no_retries") | ||
| def _no_retries(): | ||
| """Remove calcjob retries, to make failing the test faster.""" | ||
| # TODO calculation seems to hang on errors still | ||
| max_attempts = manage.get_config().get_option(MAX_ATTEMPTS_OPTION) | ||
| manage.get_config().set_option(MAX_ATTEMPTS_OPTION, 1) | ||
| yield | ||
| manage.get_config().set_option(MAX_ATTEMPTS_OPTION, max_attempts) | ||
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| @pytest.mark.usefixtures("aiida_profile_clean", "no_retries") | ||
| def test_calculation_basic(firecrest_computer: orm.Computer): | ||
| """Test running a simple `arithmetic.add` calculation.""" | ||
| code = orm.InstalledCode( | ||
| label="test_code", | ||
| description="test code", | ||
| default_calc_job_plugin="core.arithmetic.add", | ||
| computer=firecrest_computer, | ||
| filepath_executable="/bin/sh", | ||
| ) | ||
| code.store() | ||
|
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||
| builder = code.get_builder() | ||
| builder.x = orm.Int(1) | ||
| builder.y = orm.Int(2) | ||
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| _, node = engine.run_get_node(builder) | ||
| assert node.is_finished_ok | ||
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| @pytest.mark.usefixtures("aiida_profile_clean", "no_retries") | ||
| def test_calculation_file_transfer( | ||
| firecrest_computer: orm.Computer, entry_points: EntryPointManager | ||
| ): | ||
| """Test a calculation, with multiple files copied/uploaded/retrieved.""" | ||
| # add temporary entry points | ||
| entry_points.add(MultiFileCalcjob, "aiida.calculations:testing.multifile") | ||
| entry_points.add(NoopParser, "aiida.parsers:testing.noop") | ||
|
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| # add a remote file which is used remote_copy_list | ||
| firecrest_computer.get_transport()._cwd.joinpath( | ||
| firecrest_computer.get_workdir(), "remote_copy.txt" | ||
| ).touch() | ||
|
|
||
| # setup the calculation | ||
| code = orm.InstalledCode( | ||
| label="test_code", | ||
| description="test code", | ||
| default_calc_job_plugin="testing.multifile", | ||
| computer=firecrest_computer, | ||
| filepath_executable="/bin/sh", | ||
| ) | ||
| code.store() | ||
| builder = code.get_builder() | ||
|
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| node: orm.CalcJobNode | ||
| _, node = engine.run_get_node(builder) | ||
| assert node.is_finished_ok | ||
|
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| if (retrieved := node.get_retrieved_node()) is None: | ||
| raise RuntimeError("No retrieved node found") | ||
|
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| paths = sorted([str(p) for p in retrieved.base.repository.glob()]) | ||
| assert paths == [ | ||
| "_scheduler-stderr.txt", | ||
| "_scheduler-stdout.txt", | ||
| "folder1", | ||
| "folder1/a", | ||
| "folder1/a/b.txt", | ||
| "folder1/a/c.txt", | ||
| "folder2", | ||
| "folder2/remote_copy.txt", | ||
| "folder2/x", | ||
| "folder2/y", | ||
| "folder2/y/z", | ||
| ] | ||
|
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||
|
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| class MultiFileCalcjob(engine.CalcJob): | ||
| """A complex CalcJob that creates/retrieves multiple files.""" | ||
|
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||
| @classmethod | ||
| def define(cls, spec): | ||
| """Define the process specification.""" | ||
| super().define(spec) | ||
| spec.inputs["metadata"]["options"]["resources"].default = { | ||
| "num_machines": 1, | ||
| "num_mpiprocs_per_machine": 1, | ||
| } | ||
| spec.input( | ||
| "metadata.options.parser_name", valid_type=str, default="testing.noop" | ||
| ) | ||
| spec.exit_code(400, "ERROR", message="Calculation failed.") | ||
|
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| def prepare_for_submission(self, folder: Folder) -> common.CalcInfo: | ||
| """Prepare the calculation job for submission.""" | ||
| codeinfo = common.CodeInfo() | ||
| codeinfo.code_uuid = self.inputs.code.uuid | ||
|
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| path = Path(folder.get_abs_path("a")).parent | ||
| for subpath in [ | ||
| "i.txt", | ||
| "j.txt", | ||
| "folder1/a/b.txt", | ||
| "folder1/a/c.txt", | ||
| "folder1/a/c.in", | ||
| "folder1/c.txt", | ||
| "folder2/x", | ||
| "folder2/y/z", | ||
| ]: | ||
| path.joinpath(subpath).parent.mkdir(parents=True, exist_ok=True) | ||
| path.joinpath(subpath).touch() | ||
|
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| calcinfo = common.CalcInfo() | ||
| calcinfo.codes_info = [codeinfo] | ||
| calcinfo.retrieve_list = [("folder1/*/*.txt", ".", 99), ("folder2", ".", 99)] | ||
| comp: orm.Computer = self.inputs.code.computer | ||
| calcinfo.remote_copy_list = [ | ||
| ( | ||
| comp.uuid, | ||
| f"{comp.get_workdir()}/remote_copy.txt", | ||
| "folder2/remote_copy.txt", | ||
| ) | ||
| ] | ||
| # TODO also add remote_symlink_list | ||
|
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| return calcinfo | ||
|
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|
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| class NoopParser(Parser): | ||
| """Parser that does absolutely nothing!""" | ||
|
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| def parse(self, **kwargs): | ||
| pass |