ai2_kit.workflow.fep_mlp module#
- pydantic model ai2_kit.workflow.fep_mlp.FepExecutorConfig[source]#
Bases:
BaseExecutorConfigShow JSON schema
{ "title": "FepExecutorConfig", "type": "object", "properties": { "ssh": { "anyOf": [ { "$ref": "#/$defs/SshConfig" }, { "type": "null" } ], "default": null }, "queue_system": { "$ref": "#/$defs/QueueSystemConfig" }, "work_dir": { "title": "Work Dir", "type": "string" }, "python_cmd": { "default": "python", "title": "Python Cmd", "type": "string" }, "context": { "$ref": "#/$defs/Context" } }, "$defs": { "BashTemplate": { "additionalProperties": false, "properties": { "shebang": { "default": "#!/bin/bash", "title": "Shebang", "type": "string" }, "header": { "default": "", "title": "Header", "type": "string" }, "setup": { "default": "", "title": "Setup", "type": "string" }, "teardown": { "default": "", "title": "Teardown", "type": "string" } }, "title": "BashTemplate", "type": "object" }, "CllCp2kContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "cp2k_cmd": { "default": "cp2k", "title": "Cp2K Cmd", "type": "string" }, "post_cp2k_cmd": { "default": "echo \"no post_cp2k_cmd\"", "title": "Post Cp2K Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" } }, "required": [ "script_template" ], "title": "CllCp2kContextConfig", "type": "object" }, "CllDeepmdContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "dp_cmd": { "default": "dp", "title": "Dp Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" }, "multi_gpus_per_job": { "default": false, "title": "Multi Gpus Per Job", "type": "boolean" } }, "required": [ "script_template" ], "title": "CllDeepmdContextConfig", "type": "object" }, "CllLammpsContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "lammps_cmd": { "default": "lmp", "title": "Lammps Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" }, "multi_gpus_per_job": { "default": false, "title": "Multi Gpus Per Job", "type": "boolean" } }, "required": [ "script_template" ], "title": "CllLammpsContextConfig", "type": "object" }, "Context": { "properties": { "deepmd": { "$ref": "#/$defs/CllDeepmdContextConfig" }, "lammps": { "$ref": "#/$defs/CllLammpsContextConfig" }, "cp2k": { "$ref": "#/$defs/CllCp2kContextConfig" } }, "required": [ "deepmd", "lammps", "cp2k" ], "title": "Context", "type": "object" }, "LSF": { "additionalProperties": false, "properties": { "bsub_bin": { "default": "bsub", "title": "Bsub Bin", "type": "string" }, "bjobs_bin": { "default": "bjobs", "title": "Bjobs Bin", "type": "string" }, "polling_interval": { "default": 10, "title": "Polling Interval", "type": "integer" } }, "title": "LSF", "type": "object" }, "PBS": { "additionalProperties": false, "properties": { "qsub_bin": { "default": "qsub", "title": "Qsub Bin", "type": "string" }, "qstat_bin": { "default": "qstat", "title": "Qstat Bin", "type": "string" }, "qdel_bin": { "default": "qdel", "title": "Qdel Bin", "type": "string" } }, "title": "PBS", "type": "object" }, "QueueSystemConfig": { "additionalProperties": false, "properties": { "slurm": { "anyOf": [ { "$ref": "#/$defs/Slurm" }, { "type": "null" } ], "default": null }, "lsf": { "anyOf": [ { "$ref": "#/$defs/LSF" }, { "type": "null" } ], "default": null }, "pbs": { "anyOf": [ { "$ref": "#/$defs/PBS" }, { "type": "null" } ], "default": null } }, "title": "QueueSystemConfig", "type": "object" }, "Slurm": { "additionalProperties": false, "properties": { "sbatch_bin": { "default": "sbatch", "title": "Sbatch Bin", "type": "string" }, "squeue_bin": { "default": "squeue", "title": "Squeue Bin", "type": "string" }, "scancel_bin": { "default": "scancel", "title": "Scancel Bin", "type": "string" }, "polling_interval": { "default": 10, "title": "Polling Interval", "type": "integer" } }, "title": "Slurm", "type": "object" }, "SshConfig": { "additionalProperties": false, "properties": { "host": { "title": "Host", "type": "string" }, "gateway": { "anyOf": [ { "$ref": "#/$defs/SshConfig" }, { "type": "null" } ], "default": null } }, "required": [ "host" ], "title": "SshConfig", "type": "object" } }, "additionalProperties": false, "required": [ "queue_system", "work_dir", "context" ] }
- Config:
extra: str = forbid
- Fields:
- pydantic model Context[source]#
Bases:
BaseModelShow JSON schema
{ "title": "Context", "type": "object", "properties": { "deepmd": { "$ref": "#/$defs/CllDeepmdContextConfig" }, "lammps": { "$ref": "#/$defs/CllLammpsContextConfig" }, "cp2k": { "$ref": "#/$defs/CllCp2kContextConfig" } }, "$defs": { "BashTemplate": { "additionalProperties": false, "properties": { "shebang": { "default": "#!/bin/bash", "title": "Shebang", "type": "string" }, "header": { "default": "", "title": "Header", "type": "string" }, "setup": { "default": "", "title": "Setup", "type": "string" }, "teardown": { "default": "", "title": "Teardown", "type": "string" } }, "title": "BashTemplate", "type": "object" }, "CllCp2kContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "cp2k_cmd": { "default": "cp2k", "title": "Cp2K Cmd", "type": "string" }, "post_cp2k_cmd": { "default": "echo \"no post_cp2k_cmd\"", "title": "Post Cp2K Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" } }, "required": [ "script_template" ], "title": "CllCp2kContextConfig", "type": "object" }, "CllDeepmdContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "dp_cmd": { "default": "dp", "title": "Dp Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" }, "multi_gpus_per_job": { "default": false, "title": "Multi Gpus Per Job", "type": "boolean" } }, "required": [ "script_template" ], "title": "CllDeepmdContextConfig", "type": "object" }, "CllLammpsContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "lammps_cmd": { "default": "lmp", "title": "Lammps Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" }, "multi_gpus_per_job": { "default": false, "title": "Multi Gpus Per Job", "type": "boolean" } }, "required": [ "script_template" ], "title": "CllLammpsContextConfig", "type": "object" } }, "required": [ "deepmd", "lammps", "cp2k" ] }
- Fields:
cp2k (ai2_kit.domain.cp2k.CllCp2kContextConfig)deepmd (ai2_kit.domain.deepmd.CllDeepmdContextConfig)lammps (ai2_kit.domain.lammps.CllLammpsContextConfig)
- field cp2k: CllCp2kContextConfig [Required]#
- field deepmd: CllDeepmdContextConfig [Required]#
- field lammps: CllLammpsContextConfig [Required]#
- pydantic model ai2_kit.workflow.fep_mlp.FepWorkflowConfig[source]#
Bases:
BaseModelShow JSON schema
{ "title": "FepWorkflowConfig", "type": "object", "properties": { "executors": { "additionalProperties": { "$ref": "#/$defs/FepExecutorConfig" }, "title": "Executors", "type": "object" }, "artifacts": { "additionalProperties": { "$ref": "#/$defs/Artifact" }, "title": "Artifacts", "type": "object" }, "workflow": { "title": "Workflow" } }, "$defs": { "Artifact": { "additionalProperties": false, "properties": { "key": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Key" }, "executor": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Executor" }, "url": { "title": "Url", "type": "string" }, "format": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Format" }, "includes": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Includes" }, "attrs": { "default": {}, "title": "Attrs", "type": "object" } }, "required": [ "url" ], "title": "Artifact", "type": "object" }, "BashTemplate": { "additionalProperties": false, "properties": { "shebang": { "default": "#!/bin/bash", "title": "Shebang", "type": "string" }, "header": { "default": "", "title": "Header", "type": "string" }, "setup": { "default": "", "title": "Setup", "type": "string" }, "teardown": { "default": "", "title": "Teardown", "type": "string" } }, "title": "BashTemplate", "type": "object" }, "CllCp2kContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "cp2k_cmd": { "default": "cp2k", "title": "Cp2K Cmd", "type": "string" }, "post_cp2k_cmd": { "default": "echo \"no post_cp2k_cmd\"", "title": "Post Cp2K Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" } }, "required": [ "script_template" ], "title": "CllCp2kContextConfig", "type": "object" }, "CllDeepmdContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "dp_cmd": { "default": "dp", "title": "Dp Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" }, "multi_gpus_per_job": { "default": false, "title": "Multi Gpus Per Job", "type": "boolean" } }, "required": [ "script_template" ], "title": "CllDeepmdContextConfig", "type": "object" }, "CllLammpsContextConfig": { "additionalProperties": false, "properties": { "script_template": { "$ref": "#/$defs/BashTemplate" }, "lammps_cmd": { "default": "lmp", "title": "Lammps Cmd", "type": "string" }, "concurrency": { "default": 5, "title": "Concurrency", "type": "integer" }, "multi_gpus_per_job": { "default": false, "title": "Multi Gpus Per Job", "type": "boolean" } }, "required": [ "script_template" ], "title": "CllLammpsContextConfig", "type": "object" }, "Context": { "properties": { "deepmd": { "$ref": "#/$defs/CllDeepmdContextConfig" }, "lammps": { "$ref": "#/$defs/CllLammpsContextConfig" }, "cp2k": { "$ref": "#/$defs/CllCp2kContextConfig" } }, "required": [ "deepmd", "lammps", "cp2k" ], "title": "Context", "type": "object" }, "FepExecutorConfig": { "additionalProperties": false, "properties": { "ssh": { "anyOf": [ { "$ref": "#/$defs/SshConfig" }, { "type": "null" } ], "default": null }, "queue_system": { "$ref": "#/$defs/QueueSystemConfig" }, "work_dir": { "title": "Work Dir", "type": "string" }, "python_cmd": { "default": "python", "title": "Python Cmd", "type": "string" }, "context": { "$ref": "#/$defs/Context" } }, "required": [ "queue_system", "work_dir", "context" ], "title": "FepExecutorConfig", "type": "object" }, "LSF": { "additionalProperties": false, "properties": { "bsub_bin": { "default": "bsub", "title": "Bsub Bin", "type": "string" }, "bjobs_bin": { "default": "bjobs", "title": "Bjobs Bin", "type": "string" }, "polling_interval": { "default": 10, "title": "Polling Interval", "type": "integer" } }, "title": "LSF", "type": "object" }, "PBS": { "additionalProperties": false, "properties": { "qsub_bin": { "default": "qsub", "title": "Qsub Bin", "type": "string" }, "qstat_bin": { "default": "qstat", "title": "Qstat Bin", "type": "string" }, "qdel_bin": { "default": "qdel", "title": "Qdel Bin", "type": "string" } }, "title": "PBS", "type": "object" }, "QueueSystemConfig": { "additionalProperties": false, "properties": { "slurm": { "anyOf": [ { "$ref": "#/$defs/Slurm" }, { "type": "null" } ], "default": null }, "lsf": { "anyOf": [ { "$ref": "#/$defs/LSF" }, { "type": "null" } ], "default": null }, "pbs": { "anyOf": [ { "$ref": "#/$defs/PBS" }, { "type": "null" } ], "default": null } }, "title": "QueueSystemConfig", "type": "object" }, "Slurm": { "additionalProperties": false, "properties": { "sbatch_bin": { "default": "sbatch", "title": "Sbatch Bin", "type": "string" }, "squeue_bin": { "default": "squeue", "title": "Squeue Bin", "type": "string" }, "scancel_bin": { "default": "scancel", "title": "Scancel Bin", "type": "string" }, "polling_interval": { "default": 10, "title": "Polling Interval", "type": "integer" } }, "title": "Slurm", "type": "object" }, "SshConfig": { "additionalProperties": false, "properties": { "host": { "title": "Host", "type": "string" }, "gateway": { "anyOf": [ { "$ref": "#/$defs/SshConfig" }, { "type": "null" } ], "default": null } }, "required": [ "host" ], "title": "SshConfig", "type": "object" } }, "required": [ "executors", "artifacts", "workflow" ] }
- Fields:
- field executors: Dict[str, FepExecutorConfig] [Required]#
- field workflow: Any [Required]#
- pydantic model ai2_kit.workflow.fep_mlp.WorkflowConfig[source]#
Bases:
BaseModelShow JSON schema
{ "title": "WorkflowConfig", "type": "object", "properties": { "general": { "$ref": "#/$defs/General" }, "neu": { "$ref": "#/$defs/Branch" }, "red": { "$ref": "#/$defs/Branch" }, "lammps": { "$ref": "#/$defs/CllLammpsInputConfig" }, "update": { "$ref": "#/$defs/Update" } }, "$defs": { "AsapOptions": { "additionalProperties": false, "properties": { "disable": { "default": false, "title": "Disable", "type": "boolean" }, "limit_per_cluster": { "default": 1, "title": "Limit Per Cluster", "type": "integer" }, "sort_by_ssw_energy": { "default": false, "title": "Sort By Ssw Energy", "type": "boolean" }, "descriptor": { "default": { "soap": { "crossover": false, "element_wise": false, "l_max": 6, "n_max": 6, "preset": "minimal", "r_cut": 3.5, "rbf": "gto", "reducer_type": "average", "sigma": 0.5, "zeta": 1 } }, "title": "Descriptor", "type": "object" }, "dim_reducer": { "default": { "pca": { "parameter": { "n_components": 3, "scalecenter": true }, "type": "PCA" } }, "title": "Dim Reducer", "type": "object" }, "cluster": { "default": { "dbscan": {} }, "title": "Cluster", "type": "object" } }, "title": "AsapOptions", "type": "object" }, "Branch": { "properties": { "deepmd": { "$ref": "#/$defs/CllDeepmdInputConfig" }, "cp2k": { "$ref": "#/$defs/CllCp2kInputConfig" }, "threshold": { "$ref": "#/$defs/CllModelDeviSelectorInputConfig" } }, "required": [ "deepmd", "cp2k", "threshold" ], "title": "Branch", "type": "object" }, "CllCp2kInputConfig": { "additionalProperties": false, "properties": { "init_system_files": { "default": [], "items": { "type": "string" }, "title": "Init System Files", "type": "array" }, "wfn_warmup_template": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Wfn Warmup Template" }, "input_template": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Input Template" }, "template_vars": { "default": {}, "title": "Template Vars", "type": "object" }, "limit": { "default": 50, "title": "Limit", "type": "integer" }, "limit_method": { "default": "even", "enum": [ "even", "random", "truncate" ], "title": "Limit Method", "type": "string" }, "ignore_error": { "default": false, "title": "Ignore Error", "type": "boolean" } }, "title": "CllCp2kInputConfig", "type": "object" }, "CllDeepmdInputConfig": { "additionalProperties": false, "properties": { "train_dw": { "anyOf": [ { "$ref": "#/$defs/DwTraningConfig" }, { "type": "null" } ], "default": null }, "model_num": { "default": 4, "title": "Model Num", "type": "integer" }, "init_dataset": { "default": [], "items": { "type": "string" }, "title": "Init Dataset", "type": "array" }, "input_template": { "default": {}, "title": "Input Template", "type": "object" }, "compress_model": { "default": false, "title": "Compress Model", "type": "boolean" }, "pretrained_model": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Pretrained Model" }, "isolate_outliers": { "default": false, "title": "Isolate Outliers", "type": "boolean" }, "outlier_f_cutoff": { "default": 10.0, "title": "Outlier F Cutoff", "type": "number" }, "outlier_weight": { "default": 0.003, "title": "Outlier Weight", "type": "number" }, "fixture_models": { "default": [], "items": { "type": "string" }, "title": "Fixture Models", "type": "array" }, "group_by_formula": { "default": false, "title": "Group By Formula", "type": "boolean" }, "init_from_previous": { "default": false, "title": "Init From Previous", "type": "boolean" }, "input_modifier_fn": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Input Modifier Fn" }, "ignore_error": { "default": false, "title": "Ignore Error", "type": "boolean" }, "dp_train_opts": { "default": "", "title": "Dp Train Opts", "type": "string" } }, "title": "CllDeepmdInputConfig", "type": "object" }, "CllLammpsInputConfig": { "additionalProperties": false, "properties": { "n_wise": { "default": 0, "title": "N Wise", "type": "integer" }, "explore_vars": { "additionalProperties": { "items": {}, "type": "array" }, "title": "Explore Vars", "type": "object" }, "broadcast_vars": { "default": {}, "title": "Broadcast Vars", "type": "object" }, "preset_template": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Preset Template" }, "input_template": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Input Template" }, "template_vars": { "default": {}, "title": "Template Vars", "type": "object" }, "plumed_config": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Plumed Config" }, "system_files": { "items": { "type": "string" }, "title": "System Files", "type": "array" }, "ensemble": { "anyOf": [ { "enum": [ "nvt", "npt", "npt-i", "npt-a", "npt-iso", "npt-aniso", "npt-t", "npt-tri", "npt-x", "npt-y", "npt-z", "nve", "csvr" ], "type": "string" }, { "type": "null" } ], "default": null, "title": "Ensemble" }, "fix_statement": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Fix Statement" }, "no_pbc": { "default": false, "title": "No Pbc", "type": "boolean" }, "nsteps": { "title": "Nsteps", "type": "integer" }, "timestep": { "default": 0.0005, "title": "Timestep", "type": "number" }, "sample_freq": { "default": 100, "title": "Sample Freq", "type": "integer" }, "ignore_error": { "default": false, "title": "Ignore Error", "type": "boolean" }, "type_alias": { "additionalProperties": { "items": { "type": "string" }, "type": "array" }, "default": {}, "title": "Type Alias", "type": "object" }, "custom_ff": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Custom Ff" }, "fep_opts": { "allOf": [ { "$ref": "#/$defs/FepOptions" } ], "default": { "ini_ghost_types": [], "fin_ghost_types": [] } } }, "required": [ "explore_vars", "system_files", "nsteps" ], "title": "CllLammpsInputConfig", "type": "object" }, "CllModelDeviSelectorInputConfig": { "additionalProperties": false, "properties": { "f_trust_lo": { "default": 0.0, "title": "F Trust Lo", "type": "number" }, "f_trust_hi": { "default": 65535.0, "title": "F Trust Hi", "type": "number" }, "new_explore_system_q": { "default": 0.25, "title": "New Explore System Q", "type": "number" }, "asap_options": { "anyOf": [ { "$ref": "#/$defs/AsapOptions" }, { "type": "null" } ], "default": null }, "screening_fn": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Screening Fn" }, "max_decent_per_traj": { "default": -1, "title": "Max Decent Per Traj", "type": "integer" }, "workers": { "default": 4, "title": "Workers", "type": "integer" } }, "title": "CllModelDeviSelectorInputConfig", "type": "object" }, "CllWalkthroughUpdaterInputConfig": { "additionalProperties": false, "properties": { "passing_rate_threshold": { "default": -1.0, "title": "Passing Rate Threshold", "type": "number" }, "table": { "default": [], "items": {}, "title": "Table", "type": "array" } }, "title": "CllWalkthroughUpdaterInputConfig", "type": "object" }, "DwTraningConfig": { "additionalProperties": false, "description": "Options for deep wannier model training", "properties": { "input_template": { "title": "Input Template", "type": "object" } }, "required": [ "input_template" ], "title": "DwTraningConfig", "type": "object" }, "FepOptions": { "additionalProperties": false, "properties": { "ini_ghost_types": { "default": [], "items": { "type": "string" }, "title": "Ini Ghost Types", "type": "array" }, "fin_ghost_types": { "default": [], "items": { "type": "string" }, "title": "Fin Ghost Types", "type": "array" } }, "title": "FepOptions", "type": "object" }, "General": { "properties": { "type_map": { "items": { "type": "string" }, "title": "Type Map", "type": "array" }, "mass_map": { "items": { "type": "number" }, "title": "Mass Map", "type": "array" }, "max_iters": { "default": 10, "title": "Max Iters", "type": "integer" } }, "required": [ "type_map", "mass_map" ], "title": "General", "type": "object" }, "Update": { "properties": { "walkthrough": { "$ref": "#/$defs/CllWalkthroughUpdaterInputConfig" } }, "required": [ "walkthrough" ], "title": "Update", "type": "object" } }, "required": [ "general", "neu", "red", "lammps", "update" ] }
- Fields:
- field lammps: CllLammpsInputConfig [Required]#
- pydantic model Branch[source]#
Bases:
BaseModelShow JSON schema
{ "title": "Branch", "type": "object", "properties": { "deepmd": { "$ref": "#/$defs/CllDeepmdInputConfig" }, "cp2k": { "$ref": "#/$defs/CllCp2kInputConfig" }, "threshold": { "$ref": "#/$defs/CllModelDeviSelectorInputConfig" } }, "$defs": { "AsapOptions": { "additionalProperties": false, "properties": { "disable": { "default": false, "title": "Disable", "type": "boolean" }, "limit_per_cluster": { "default": 1, "title": "Limit Per Cluster", "type": "integer" }, "sort_by_ssw_energy": { "default": false, "title": "Sort By Ssw Energy", "type": "boolean" }, "descriptor": { "default": { "soap": { "crossover": false, "element_wise": false, "l_max": 6, "n_max": 6, "preset": "minimal", "r_cut": 3.5, "rbf": "gto", "reducer_type": "average", "sigma": 0.5, "zeta": 1 } }, "title": "Descriptor", "type": "object" }, "dim_reducer": { "default": { "pca": { "parameter": { "n_components": 3, "scalecenter": true }, "type": "PCA" } }, "title": "Dim Reducer", "type": "object" }, "cluster": { "default": { "dbscan": {} }, "title": "Cluster", "type": "object" } }, "title": "AsapOptions", "type": "object" }, "CllCp2kInputConfig": { "additionalProperties": false, "properties": { "init_system_files": { "default": [], "items": { "type": "string" }, "title": "Init System Files", "type": "array" }, "wfn_warmup_template": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Wfn Warmup Template" }, "input_template": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Input Template" }, "template_vars": { "default": {}, "title": "Template Vars", "type": "object" }, "limit": { "default": 50, "title": "Limit", "type": "integer" }, "limit_method": { "default": "even", "enum": [ "even", "random", "truncate" ], "title": "Limit Method", "type": "string" }, "ignore_error": { "default": false, "title": "Ignore Error", "type": "boolean" } }, "title": "CllCp2kInputConfig", "type": "object" }, "CllDeepmdInputConfig": { "additionalProperties": false, "properties": { "train_dw": { "anyOf": [ { "$ref": "#/$defs/DwTraningConfig" }, { "type": "null" } ], "default": null }, "model_num": { "default": 4, "title": "Model Num", "type": "integer" }, "init_dataset": { "default": [], "items": { "type": "string" }, "title": "Init Dataset", "type": "array" }, "input_template": { "default": {}, "title": "Input Template", "type": "object" }, "compress_model": { "default": false, "title": "Compress Model", "type": "boolean" }, "pretrained_model": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Pretrained Model" }, "isolate_outliers": { "default": false, "title": "Isolate Outliers", "type": "boolean" }, "outlier_f_cutoff": { "default": 10.0, "title": "Outlier F Cutoff", "type": "number" }, "outlier_weight": { "default": 0.003, "title": "Outlier Weight", "type": "number" }, "fixture_models": { "default": [], "items": { "type": "string" }, "title": "Fixture Models", "type": "array" }, "group_by_formula": { "default": false, "title": "Group By Formula", "type": "boolean" }, "init_from_previous": { "default": false, "title": "Init From Previous", "type": "boolean" }, "input_modifier_fn": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Input Modifier Fn" }, "ignore_error": { "default": false, "title": "Ignore Error", "type": "boolean" }, "dp_train_opts": { "default": "", "title": "Dp Train Opts", "type": "string" } }, "title": "CllDeepmdInputConfig", "type": "object" }, "CllModelDeviSelectorInputConfig": { "additionalProperties": false, "properties": { "f_trust_lo": { "default": 0.0, "title": "F Trust Lo", "type": "number" }, "f_trust_hi": { "default": 65535.0, "title": "F Trust Hi", "type": "number" }, "new_explore_system_q": { "default": 0.25, "title": "New Explore System Q", "type": "number" }, "asap_options": { "anyOf": [ { "$ref": "#/$defs/AsapOptions" }, { "type": "null" } ], "default": null }, "screening_fn": { "anyOf": [ { "type": "string" }, { "type": "null" } ], "default": null, "title": "Screening Fn" }, "max_decent_per_traj": { "default": -1, "title": "Max Decent Per Traj", "type": "integer" }, "workers": { "default": 4, "title": "Workers", "type": "integer" } }, "title": "CllModelDeviSelectorInputConfig", "type": "object" }, "DwTraningConfig": { "additionalProperties": false, "description": "Options for deep wannier model training", "properties": { "input_template": { "title": "Input Template", "type": "object" } }, "required": [ "input_template" ], "title": "DwTraningConfig", "type": "object" } }, "required": [ "deepmd", "cp2k", "threshold" ] }
- Fields:
cp2k (ai2_kit.domain.cp2k.CllCp2kInputConfig)deepmd (ai2_kit.domain.deepmd.CllDeepmdInputConfig)threshold (ai2_kit.domain.selector.CllModelDeviSelectorInputConfig)
- field cp2k: CllCp2kInputConfig [Required]#
- field deepmd: CllDeepmdInputConfig [Required]#
- field threshold: CllModelDeviSelectorInputConfig [Required]#
- pydantic model General[source]#
Bases:
BaseModelShow JSON schema
{ "title": "General", "type": "object", "properties": { "type_map": { "items": { "type": "string" }, "title": "Type Map", "type": "array" }, "mass_map": { "items": { "type": "number" }, "title": "Mass Map", "type": "array" }, "max_iters": { "default": 10, "title": "Max Iters", "type": "integer" } }, "required": [ "type_map", "mass_map" ] }
- Fields:
mass_map (List[float])max_iters (int)type_map (List[str])
- field mass_map: List[float] [Required]#
- field max_iters: int = 10#
- field type_map: List[str] [Required]#
- pydantic model Update[source]#
Bases:
BaseModelShow JSON schema
{ "title": "Update", "type": "object", "properties": { "walkthrough": { "$ref": "#/$defs/CllWalkthroughUpdaterInputConfig" } }, "$defs": { "CllWalkthroughUpdaterInputConfig": { "additionalProperties": false, "properties": { "passing_rate_threshold": { "default": -1.0, "title": "Passing Rate Threshold", "type": "number" }, "table": { "default": [], "items": {}, "title": "Table", "type": "array" } }, "title": "CllWalkthroughUpdaterInputConfig", "type": "object" } }, "required": [ "walkthrough" ] }
- Fields:
walkthrough (ai2_kit.domain.updater.CllWalkthroughUpdaterInputConfig)
- field walkthrough: CllWalkthroughUpdaterInputConfig [Required]#
- async ai2_kit.workflow.fep_mlp.cll_mlp_training_workflow(config: FepWorkflowConfig, resource_manager: ResourceManager, executor: str, path_prefix: str)[source]#
- ai2_kit.workflow.fep_mlp.run_workflow(*config_files, executor: str | None = None, path_prefix: str | None = None, checkpoint: str | None = None)[source]#
Training ML potential for FEP
- Parameters:
config_files – path of config files, should be yaml files, can be multiple, support glob pattern
executor – name of executor, should be defined in config executors section
path_prefix – path prefix for output
checkpoint – checkpoint file