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""" |
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Runner. |
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""" |
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from __future__ import annotations |
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from dataclasses import dataclass |
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from pathlib import Path |
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from typing import Any, Mapping, MutableMapping, Optional, Sequence, Type, Union |
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import pandas as pd |
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import typer |
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from pocketutils.core.exceptions import PathExistsError, IllegalStateError |
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from typeddfs import TypedDfs |
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from typeddfs.abs_dfs import AbsDf |
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from typeddfs.checksums import Checksums |
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from typeddfs.utils import Utils |
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from mandos.entry._arg_utils import EntryUtils |
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from mandos.entry.abstract_entries import Entry |
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from mandos.entry.api_singletons import Apis |
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from mandos.entry.entry_commands import Entries |
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from mandos.model.hit_dfs import HitDf |
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from mandos.model.settings import SETTINGS |
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from mandos.model.utils.fancy_logger import LogSinkInfo |
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from mandos.model.utils.reflection_utils import InjectionError |
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from mandos.model.utils.setup import logger |
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cli = typer.Typer() |
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Apis.set_default() |
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Chembl, Pubchem = Apis.Chembl, Apis.Pubchem |
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EntriesByCmd: MutableMapping[str, Type[Entry]] = {e.cmd(): e for e in Entries} |
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# these are not permitted in individual searches |
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forbidden_keys = {"to", "no_setup"} |
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SearchExplainDf = ( |
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TypedDfs.typed("SearchExplainDf") |
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.require("key", "search", "source", dtype=str) |
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.require("desc", "args", dtype=str) |
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.reserve("category", dtype=str) |
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.strict() |
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.secure() |
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).build() |
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def _no_duplicate_keys(self: AbsDf) -> Optional[str]: |
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group = self[["key"]].groupby("key").count().to_dict() |
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bad = {k for k, v in group.items() if v > 1} |
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if len(bad) > 0: |
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return f"Duplicate keys: {', '.join(bad)}" |
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return None |
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def _no_illegal_cols(self: AbsDf) -> Optional[str]: |
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illegal = {c for c in ["to", "path"] if c in self.columns} |
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if len(illegal) > 0: |
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return f"Illegal keys {', '.join(illegal)}" |
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return None |
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SearchConfigDf = ( |
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TypedDfs.typed("SearchConfigDf") |
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.require("key", "source", dtype=str) |
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.verify(_no_duplicate_keys) |
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.verify(_no_illegal_cols) |
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.add_read_kwargs("toml", aot="search") |
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.add_write_kwargs("toml", aot="search") |
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.secure() |
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.build() |
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) |
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@dataclass(frozen=True, repr=True) |
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class MultiSearch: |
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config: SearchConfigDf |
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input_path: Path |
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out_dir: Path |
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suffix: str |
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replace: bool |
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proceed: bool |
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log_path: Optional[Path] |
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@property |
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def final_path(self) -> Path: |
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name = "search_" + self.input_path.name + self.suffix |
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return self.out_dir / name |
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@property |
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def final_checksum_path(self) -> Path: |
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return Checksums.get_hash_file(self.final_path, algorithm=SETTINGS.search_checksum_alg) |
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@property |
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def is_complete(self): |
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return self.final_checksum_path.exists() |
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@property |
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def doc_path(self) -> Path: |
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return Path(str(self.final_path.with_suffix("")) + "_doc.tsv") |
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def __post_init__(self): |
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if not self.replace and self.is_complete: |
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raise PathExistsError(f"Path {self.final_path} is complete but --replace is not set") |
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if not self.proceed and self.final_path.exists(): |
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raise PathExistsError(f"Path {self.final_path} exists but --proceed is not set") |
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def run(self) -> None: |
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# build up the list of Entry classes first, and run ``test`` on each one |
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# that's to check that the parameters are correct before running anything |
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commands = self._build_commands() |
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if len(commands) == 0: |
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logger.warning(f"No searches — nothing to do") |
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return |
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# write a file describing all of the searches |
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self.write_docs(commands) |
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# build and test |
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for cmd in commands: |
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try: |
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cmd.test(replace=self.replace, proceed=self.proceed) |
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except Exception: |
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logger.error(f"Bad search {cmd}") |
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raise |
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logger.notice("Searches look ok") |
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# start! |
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for cmd in commands: |
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cmd.run(replace=self.replace, proceed=self.proceed) |
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logger.notice("Done with all searches!") |
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# write the final file |
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df = HitDf(pd.concat([HitDf.read_file(cmd.output_path) for cmd in commands])) |
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df.write_file(self.final_path, file_hash=True) |
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logger.notice(f"Concatenated results to {self.final_path}") |
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def _build_commands(self) -> Sequence[CmdRunner]: |
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commands = {} |
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for i in range(len(self.config)): |
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data = { |
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k: v |
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for k, v in self.config.iloc[i].to_dict().items() |
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if v is not None and not pd.isna(v) |
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} |
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key = data["key"] |
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with logger.contextualize(key=key): |
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default_to = self.out_dir / (key + SETTINGS.table_suffix) |
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# TODO: produces bad logging about being overwritten |
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data["to"] = EntryUtils.adjust_filename(None, default=default_to, replace=True) |
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data["log"] = self._get_log_path(key) |
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cmd = CmdRunner.build(data, self.input_path) |
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commands[cmd.key] = cmd |
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# log about replacing |
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replacing = {k for k, v in commands.items() if v.was_run} |
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if len(replacing) > 0: |
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replacing = Utils.join_to_str(replacing, last="and") |
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logger.notice(f"Overwriting results for {replacing}") |
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return list(commands.values()) |
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def write_docs(self, commands: Sequence[CmdRunner]) -> None: |
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rows = [] |
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for cmd in commands: |
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name = cmd.cmd.get_search_type().search_name() |
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cat = cmd.category |
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src = cmd.cmd.get_search_type().primary_data_source() |
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desc = cmd.cmd.describe() |
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args = ", ".join([f"{k}={v}" for k, v in cmd.params.items()]) |
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ser = dict(key=cmd.key, search=name, category=cat, source=src, desc=desc, args=args) |
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rows.append(pd.Series(ser)) |
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df = SearchExplainDf(rows) |
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df.write_file(self.doc_path, mkdirs=True) |
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def _get_log_path(self, key: str): |
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if self.log_path is None: |
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suffix = SETTINGS.log_suffix |
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else: |
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suffix = LogSinkInfo.guess(self.log_path).suffix |
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return self.out_dir / (key + suffix) |
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@dataclass(frozen=True, repr=True) |
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class CmdRunner: |
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cmd: Type[Entry] |
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params: MutableMapping[str, Union[int, str, float]] |
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input_path: Path |
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category: Optional[str] |
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@property |
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def key(self) -> str: |
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return self.params["key"] |
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@property |
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def output_path(self) -> Path: |
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return Path(self.params["to"]) |
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@property |
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def done_path(self) -> Path: |
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return Checksums.get_hash_dir(self.output_path, algorithm=SETTINGS.search_checksum_alg) |
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@property |
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def was_run(self) -> bool: |
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if not self.done_path.exists(): |
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return False |
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sums = Checksums.parse_hash_file_resolved(self.done_path) |
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done = self.output_path in sums |
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if done and not self.output_path.exists(): |
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raise IllegalStateError(f"{self.output_path} marked complete but does not exist") |
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return done |
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def test(self, *, replace: bool, proceed: bool) -> None: |
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if self.output_path.exists() and not self.was_run and not proceed and not replace: |
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raise PathExistsError(f"Path {self.output_path} exists but not finished") |
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with logger.contextualize(key=self.key): |
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self.cmd.test(self.input_path, **self.params) |
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def run(self, *, replace: bool, proceed: bool) -> None: |
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# we already checked that we're allowed to proceed |
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if replace or not self.was_run: |
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with logger.contextualize(key=self.key): |
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self.cmd.run(self.input_path, **self.params) |
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@classmethod |
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def build(cls, data: Mapping[str, Any], input_path: Path): |
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key, cmd = data["key"], data["source"] |
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try: |
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cmd = EntriesByCmd[cmd] |
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except KeyError: |
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raise InjectionError(f"Search command {cmd} (key {key}) does not exist") from None |
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params = {} |
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# we need to explicitly add the defaults from the OptionInfo instances |
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params.update(cmd.default_param_values().items()) |
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# do this after: the defaults had path, key, and to |
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params["key"] = key |
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# now add the params we got for this command's section |
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params.update({k: v for k, v in data.items() if k != "source" and k != "category"}) |
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category = data.get("category") |
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runner = CmdRunner(cmd, params, input_path, category) |
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return runner |
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__all__ = ["MultiSearch", "SearchExplainDf", "SearchConfigDf"] |
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