"""Set up singlepoint commandline interface."""
from __future__ import annotations
from pathlib import Path
from typing import Annotated
from typer import Context, Option, Typer
from typer_config import use_config
from janus_core.cli.types import (
Architecture,
CalcKwargs,
Device,
LogPath,
ModelPath,
ReadKwargsAll,
StructPath,
Summary,
WriteKwargs,
)
from janus_core.cli.utils import yaml_converter_callback
app = Typer()
[docs]
@app.command()
@use_config(yaml_converter_callback)
def singlepoint(
# numpydoc ignore=PR02
ctx: Context,
struct: StructPath,
arch: Architecture = "mace_mp",
device: Device = "cpu",
model_path: ModelPath = None,
properties: Annotated[
list[str] | None,
Option(
help=(
"Properties to calculate. If not specified, 'energy', 'forces' "
"and 'stress' will be returned."
),
),
] = None,
out: Annotated[
Path | None,
Option(
help=(
"Path to save structure with calculated results. Default is inferred "
"from name of structure file."
),
),
] = None,
read_kwargs: ReadKwargsAll = None,
calc_kwargs: CalcKwargs = None,
write_kwargs: WriteKwargs = None,
log: LogPath = None,
tracker: Annotated[
bool, Option(help="Whether to save carbon emissions of calculation")
] = True,
summary: Summary = None,
) -> None:
"""
Perform single point calculations and save to file.
Parameters
----------
ctx
Typer (Click) Context. Automatically set.
struct
Path of structure to simulate.
arch
MLIP architecture to use for single point calculations.
Default is "mace_mp".
device
Device to run model on. Default is "cpu".
model_path
Path to MLIP model. Default is `None`.
properties
Physical properties to calculate. Default is ("energy", "forces", "stress").
out
Path to save structure with calculated results. Default is inferred from name
of the structure file.
read_kwargs
Keyword arguments to pass to ase.io.read. By default,
read_kwargs["index"] is ":".
calc_kwargs
Keyword arguments to pass to the selected calculator. Default is {}.
write_kwargs
Keyword arguments to pass to ase.io.write when saving results. Default is {}.
log
Path to write logs to. Default is inferred from the name of the structure file.
tracker
Whether to save carbon emissions of calculation in log file and summary.
Default is True.
summary
Path to save summary of inputs, start/end time, and carbon emissions. Default
is inferred from the name of the structure file.
config
Path to yaml configuration file to define the above options. Default is None.
"""
from janus_core.calculations.single_point import SinglePoint
from janus_core.cli.utils import (
carbon_summary,
check_config,
end_summary,
parse_typer_dicts,
save_struct_calc,
start_summary,
)
# Check options from configuration file are all valid
check_config(ctx)
[read_kwargs, calc_kwargs, write_kwargs] = parse_typer_dicts(
[read_kwargs, calc_kwargs, write_kwargs]
)
# Check filename for results not duplicated
if "filename" in write_kwargs:
raise ValueError("'filename' must be passed through the --out option")
if out:
write_kwargs["filename"] = out
log_kwargs = {"filemode": "w"}
if log:
log_kwargs["filename"] = log
singlepoint_kwargs = {
"struct_path": struct,
"properties": properties,
"write_kwargs": write_kwargs,
"write_results": True,
"arch": arch,
"device": device,
"model_path": model_path,
"read_kwargs": read_kwargs,
"calc_kwargs": calc_kwargs,
"attach_logger": True,
"log_kwargs": log_kwargs,
"track_carbon": tracker,
}
# Initialise singlepoint structure and calculator
s_point = SinglePoint(**singlepoint_kwargs)
# Store inputs for yaml summary
summary = s_point._build_filename(
"singlepoint-summary.yml", filename=summary
).absolute()
log = s_point.log_kwargs["filename"]
# Store inputs for yaml summary
inputs = singlepoint_kwargs.copy()
# Add structure, MLIP information, and log to inputs
save_struct_calc(
inputs=inputs,
struct=s_point.struct,
struct_path=struct,
arch=arch,
device=device,
model_path=model_path,
read_kwargs=read_kwargs,
calc_kwargs=calc_kwargs,
log=log,
)
# Save summary information before singlepoint calculation begins
start_summary(command="singlepoint", summary=summary, inputs=inputs)
# Run singlepoint calculation
s_point.run()
# Save carbon summary
if tracker:
carbon_summary(summary=summary, log=log)
# Save time after simulation has finished
end_summary(summary)