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Handle job abort due to SCF not being converged (#224)
* Parse the corresponding error in the CP2K output. * If the simulation updates geometry, enable IGNORE_COVERGENCE_FAILURE [1] * Add a test that works for both: old and new CP2K versions [1] https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/SCF.html#CP2K_INPUT.FORCE_EVAL.DFT.SCF.IGNORE_CONVERGENCE_FAILURE --------- Co-authored-by: Aliaksandr Yakutovich <[email protected]>
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examples/workchains/example_base_geo_opt_ignore_converge_restart.py
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| ############################################################################### | ||
| # Copyright (c), The AiiDA-CP2K authors. # | ||
| # SPDX-License-Identifier: MIT # | ||
| # AiiDA-CP2K is hosted on GitHub at https://github.com/aiidateam/aiida-cp2k # | ||
| # For further information on the license, see the LICENSE.txt file. # | ||
| ############################################################################### | ||
| """An example testing the restart calculation handler for ENERGY run in CP2K.""" | ||
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| import os | ||
| import sys | ||
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| import ase.io | ||
| import click | ||
| from aiida.common import NotExistent | ||
| from aiida.engine import run_get_node | ||
| from aiida.orm import Dict, SinglefileData, load_code | ||
| from aiida.plugins import DataFactory, WorkflowFactory | ||
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| Cp2kBaseWorkChain = WorkflowFactory("cp2k.base") | ||
| StructureData = DataFactory("core.structure") | ||
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| def example_base(cp2k_code): | ||
| """Run simple DFT calculation through a workchain.""" | ||
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| thisdir = os.path.dirname(os.path.realpath(__file__)) | ||
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| print("Testing CP2K ENERGY on H2O (DFT) through a workchain...") | ||
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| # Basis set. | ||
| basis_file = SinglefileData( | ||
| file=os.path.join(thisdir, "..", "files", "BASIS_MOLOPT") | ||
| ) | ||
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| # Pseudopotentials. | ||
| pseudo_file = SinglefileData( | ||
| file=os.path.join(thisdir, "..", "files", "GTH_POTENTIALS") | ||
| ) | ||
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| # Structure. | ||
| structure = StructureData( | ||
| ase=ase.io.read(os.path.join(thisdir, "..", "files", "h2o.xyz")) | ||
| ) | ||
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| # Parameters. | ||
| parameters = Dict( | ||
| { | ||
| "GLOBAL": { | ||
| "RUN_TYPE": "GEO_OPT", | ||
| }, | ||
| "FORCE_EVAL": { | ||
| "METHOD": "Quickstep", | ||
| "DFT": { | ||
| "BASIS_SET_FILE_NAME": "BASIS_MOLOPT", | ||
| "POTENTIAL_FILE_NAME": "GTH_POTENTIALS", | ||
| "QS": { | ||
| "EPS_DEFAULT": 1.0e-16, | ||
| "WF_INTERPOLATION": "ps", | ||
| "EXTRAPOLATION_ORDER": 3, | ||
| }, | ||
| "MGRID": { | ||
| "NGRIDS": 4, | ||
| "CUTOFF": 450, | ||
| "REL_CUTOFF": 70, | ||
| }, | ||
| "XC": { | ||
| "XC_FUNCTIONAL": { | ||
| "_": "LDA", | ||
| }, | ||
| }, | ||
| "POISSON": { | ||
| "PERIODIC": "none", | ||
| "PSOLVER": "MT", | ||
| }, | ||
| "SCF": { | ||
| "MAX_SCF": 10, # not enough to converge | ||
| "EPS_SCF": "1.e-6", | ||
| "PRINT": {"RESTART": {"_": "ON"}}, | ||
| }, | ||
| }, | ||
| "SUBSYS": { | ||
| "KIND": [ | ||
| { | ||
| "_": "O", | ||
| "BASIS_SET": "DZVP-MOLOPT-SR-GTH", | ||
| "POTENTIAL": "GTH-LDA-q6", | ||
| }, | ||
| { | ||
| "_": "H", | ||
| "BASIS_SET": "DZVP-MOLOPT-SR-GTH", | ||
| "POTENTIAL": "GTH-LDA-q1", | ||
| }, | ||
| ], | ||
| }, | ||
| }, | ||
| } | ||
| ) | ||
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| # Construct process builder. | ||
| builder = Cp2kBaseWorkChain.get_builder() | ||
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| # Switch on resubmit_unconverged_geometry disabled by default. | ||
| builder.handler_overrides = Dict( | ||
| {"restart_incomplete_calculation": {"enabled": True}} | ||
| ) | ||
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| # Input structure. | ||
| builder.cp2k.structure = structure | ||
| builder.cp2k.parameters = parameters | ||
| builder.cp2k.code = cp2k_code | ||
| builder.cp2k.file = { | ||
| "basis": basis_file, | ||
| "pseudo": pseudo_file, | ||
| } | ||
| builder.cp2k.metadata.options = { | ||
| "resources": { | ||
| "num_machines": 1, | ||
| "num_mpiprocs_per_machine": 1, | ||
| }, | ||
| "max_wallclock_seconds": 1 * 10 * 60, | ||
| } | ||
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| print("Submitted calculation...") | ||
| _, process_node = run_get_node(builder) | ||
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| if process_node.exit_status == 0: | ||
| print("Work chain is finished correctly.") | ||
| else: | ||
| print("ERROR! Work chain failed.") | ||
| sys.exit(1) | ||
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| @click.command("cli") | ||
| @click.argument("codelabel") | ||
| def cli(codelabel): | ||
| """Click interface.""" | ||
| try: | ||
| code = load_code(codelabel) | ||
| except NotExistent: | ||
| print(f"The code '{codelabel}' does not exist") | ||
| sys.exit(1) | ||
| example_base(code) | ||
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| if __name__ == "__main__": | ||
| cli() |