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Enable pool and pencil decomposition for kcw.x #253

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Merged
elinscott merged 2 commits into from
Sep 29, 2025
Merged

Enable pool and pencil decomposition for kcw.x #253

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9684e12
Add pool and pd parallelization option for kcw.x
nscolonna Sep 29, 2025
539f82b
add missing options_str implementation for ProjwfcConfig
nscolonna Sep 29, 2025
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33 changes: 29 additions & 4 deletions src/koopmans/commands.py
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Original file line number Diff line number Diff line change
Expand Up @@ -185,12 +185,16 @@ class KCWHamConfig(ParallelCommandConfig):
stdout: str | None = "PREFIX.kho"
stderr: str | None = None
stdin_redirection_string: ClassVar[str] = "-in"
pd: bool = Field(False, description="Use pencil decomposition.")
ase_env_var: ClassVar[str] = "ASE_KCW_HAM_COMMAND"

@property
def options_str(self) -> str:
"""Return the string of options to provide to the executable."""
return ''
options: list[str] = []
if self.pd:
options.append(f"-pd {self.pd}")
return ' '.join(options)


class KCWScreenConfig(ParallelCommandConfig):
Expand All @@ -201,12 +205,19 @@ class KCWScreenConfig(ParallelCommandConfig):
stdout: str | None = "PREFIX.kso"
stderr: str | None = None
stdin_redirection_string: ClassVar[str] = "-in"
npool: int | None = Field(None, description="Number of pools to use for parallel execution.")
pd: bool = Field(False, description="Use pencil decomposition.")
ase_env_var: ClassVar[str] = "ASE_KCW_SCREEN_COMMAND"

@property
def options_str(self) -> str:
"""Return the string of options to provide to the executable."""
return ''
options: list[str] = []
if self.npool is not None:
options.append(f"-npool {self.npool}")
if self.pd:
options.append(f"-pd {self.pd}")
return ' '.join(options)


class KCWWannierConfig(ParallelCommandConfig):
Expand All @@ -217,12 +228,19 @@ class KCWWannierConfig(ParallelCommandConfig):
stdout: str | None = "PREFIX.w2ko"
stderr: str | None = None
stdin_redirection_string: ClassVar[str] = "-in"
npool: int | None = Field(None, description="Number of pools to use for parallel execution.")
pd: bool = Field(False, description="Use pencil decomposition.")
ase_env_var: ClassVar[str] = "ASE_KCW_WANNIER_COMMAND"

@property
def options_str(self) -> str:
"""Return the string of options to provide to the executable."""
return ''
options: list[str] = []
if self.npool is not None:
options.append(f"-npool {self.npool}")
if self.pd:
options.append(f"-pd {self.pd}")
return ' '.join(options)


class KCPConfig(ParallelCommandConfig):
Expand Down Expand Up @@ -265,12 +283,19 @@ class ProjwfcConfig(ParallelCommandConfig):
stdout: str | None = "PREFIX.pro"
stderr: str | None = None
stdin_redirection_string: ClassVar[str] = "-in"
npool: int | None = Field(None, description="Number of pools to use for parallel execution.")
pd: bool = Field(False, description="Use pencil decomposition.")
ase_env_var: ClassVar[str] = "ASE_PROJWFC_COMMAND"

@property

@elinscott elinscott Sep 29, 2025

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Please add missing options_str implementation

def options_str(self) -> str:
"""Return the string of options to provide to the executable."""
return ''
options: list[str] = []
if self.npool is not None:
options.append(f"-npool {self.npool}")
if self.pd:
options.append(f"-pd {self.pd}")
return ' '.join(options)


class Wann2KCPConfig(ParallelCommandConfig):
Expand Down