aiida_mlip package

Subpackages

• aiida_mlip.calculations package
  • Submodules
  • aiida_mlip.calculations.base module
    • BaseJanus
      • BaseJanus.DEFAULT_INPUT_FILE
      • BaseJanus.DEFAULT_OUTPUT_FILE
      • BaseJanus.LOG_FILE
      • BaseJanus.__abstractmethods__
      • BaseJanus.__annotations__
      • BaseJanus.__module__
      • BaseJanus._abc_impl
      • BaseJanus._add_arch_to_cmdline()
      • BaseJanus._add_model_to_cmdline()
      • BaseJanus._spec
      • BaseJanus.define()
      • BaseJanus.prepare_for_submission()
    • validate_inputs()
  • aiida_mlip.calculations.descriptors module
    • Descriptors
      • Descriptors.__abstractmethods__
      • Descriptors.__annotations__
      • Descriptors.__module__
      • Descriptors._abc_impl
      • Descriptors._spec
      • Descriptors.define()
      • Descriptors.prepare_for_submission()
  • aiida_mlip.calculations.geomopt module
    • GeomOpt
      • GeomOpt.DEFAULT_TRAJ_FILE
      • GeomOpt.__abstractmethods__
      • GeomOpt.__annotations__
      • GeomOpt.__module__
      • GeomOpt._abc_impl
      • GeomOpt._spec
      • GeomOpt.define()
      • GeomOpt.prepare_for_submission()
  • aiida_mlip.calculations.md module
    • MD
      • MD.DEFAULT_STATS_FILE
      • MD.DEFAULT_SUMMARY_FILE
      • MD.DEFAULT_TRAJ_FILE
      • MD.__abstractmethods__
      • MD.__annotations__
      • MD.__module__
      • MD._abc_impl
      • MD._spec
      • MD.define()
      • MD.prepare_for_submission()
  • aiida_mlip.calculations.singlepoint module
    • Singlepoint
      • Singlepoint.XYZ_OUTPUT
      • Singlepoint.__abstractmethods__
      • Singlepoint.__annotations__
      • Singlepoint.__module__
      • Singlepoint._abc_impl
      • Singlepoint._spec
      • Singlepoint.define()
      • Singlepoint.prepare_for_submission()
  • aiida_mlip.calculations.train module
    • Train
      • Train.DEFAULT_OUTPUT_FILE
      • Train.__abstractmethods__
      • Train.__annotations__
      • Train.__module__
      • Train._abc_impl
      • Train._spec
      • Train.define()
      • Train.prepare_for_submission()
    • validate_inputs()
  • Module contents
• aiida_mlip.data package
  • Submodules
  • aiida_mlip.data.config module
    • JanusConfigfile
      • JanusConfigfile.__abstractmethods__
      • JanusConfigfile.__annotations__
      • JanusConfigfile.__contains__()
      • JanusConfigfile.__init__()
      • JanusConfigfile.__module__
      • JanusConfigfile.__parameters__
      • JanusConfigfile._abc_impl
      • JanusConfigfile._logger
      • JanusConfigfile.as_dictionary
      • JanusConfigfile.fields
      • JanusConfigfile.filepath
      • JanusConfigfile.read_yaml()
      • JanusConfigfile.set_file()
      • JanusConfigfile.store_content()
  • aiida_mlip.data.model module
    • ModelData
      • ModelData.__abstractmethods__
      • ModelData.__annotations__
      • ModelData.__init__()
      • ModelData.__module__
      • ModelData.__parameters__
      • ModelData._abc_impl
      • ModelData._calculate_hash()
      • ModelData._logger
      • ModelData.architecture
      • ModelData.fields
      • ModelData.from_local()
      • ModelData.from_uri()
      • ModelData.model_hash
      • ModelData.set_file()
  • Module contents
• aiida_mlip.helpers package
  • Submodules
  • aiida_mlip.helpers.converters module
    • convert_numpy()
    • convert_to_nodes()
    • xyz_to_aiida_traj()
  • aiida_mlip.helpers.help_load module
    • load_model()
    • load_structure()
  • Module contents
• aiida_mlip.parsers package
  • Submodules
  • aiida_mlip.parsers.base_parser module
    • BaseParser
      • BaseParser.__abstractmethods__
      • BaseParser.__annotations__
      • BaseParser.__init__()
      • BaseParser.__module__
      • BaseParser._abc_impl
      • BaseParser.parse()
  • aiida_mlip.parsers.descriptors_parser module
    • DescriptorsParser
      • DescriptorsParser.__abstractmethods__
      • DescriptorsParser.__annotations__
      • DescriptorsParser.__init__()
      • DescriptorsParser.__module__
      • DescriptorsParser._abc_impl
  • aiida_mlip.parsers.md_parser module
    • MDParser
      • MDParser.__abstractmethods__
      • MDParser.__annotations__
      • MDParser.__init__()
      • MDParser.__module__
      • MDParser._abc_impl
      • MDParser.parse()
  • aiida_mlip.parsers.opt_parser module
    • GeomOptParser
      • GeomOptParser.__abstractmethods__
      • GeomOptParser.__annotations__
      • GeomOptParser.__init__()
      • GeomOptParser.__module__
      • GeomOptParser._abc_impl
      • GeomOptParser.parse()
  • aiida_mlip.parsers.sp_parser module
    • SPParser
      • SPParser.__abstractmethods__
      • SPParser.__annotations__
      • SPParser.__init__()
      • SPParser.__module__
      • SPParser._abc_impl
      • SPParser.parse()
  • aiida_mlip.parsers.train_parser module
    • TrainParser
      • TrainParser.__abstractmethods__
      • TrainParser.__annotations__
      • TrainParser.__init__()
      • TrainParser.__module__
      • TrainParser._abc_impl
      • TrainParser._get_remote_dirs()
      • TrainParser._parse_results()
      • TrainParser._save_folders()
      • TrainParser._save_models()
      • TrainParser._validate_retrieved_files()
      • TrainParser.parse()
  • Module contents
• aiida_mlip.workflows package
  • Submodules
  • aiida_mlip.workflows.ht_workgraph module
    • build_ht_calc()
    • get_ht_workgraph()
  • Module contents

Module contents

Machine learning interatomic potentials aiida plugin.