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added Input.format_before_coords() and Input.format_after_coords() #155

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added Input.format_before_coords() and Input.format_after_coords() #155

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64 changes: 7 additions & 57 deletions src/opi/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -8,7 +8,6 @@
from typing import Any, cast

from opi.execution.core import Runner
from opi.input.arbitrary_string import ArbitraryStringPos
from opi.input.blocks.block_output import BlockOutput
from opi.input.core import Input
from opi.input.structures.structure import Structure
Expand Down Expand Up @@ -215,55 +214,15 @@ def write_input(self, force: bool = True) -> bool:

try:
input_param = self.input
simple_keywords = input_param.simple_keywords
blocks = input_param.blocks.values() if input_param.blocks else ()
arbitrary_strings = input_param.arbitrary_strings

assert self.inpfile is not None
with self.inpfile.open("w") as inp:
with open(self._inpfile, "w") as inp:
# ---------------------------------
# > Arbitrary Strings: top
# > Before coords block
# ---------------------------------
if arbitrary_strings:
for item in arbitrary_strings:
if item.pos is ArbitraryStringPos.TOP:
inp.write(f"{item.format_orca()}\n")
input_string_before_coords = input_param.format_before_coords(self.working_dir)

# ---------------------------------
# > Simple Keywords
# ---------------------------------
if simple_keywords:
for keyword in simple_keywords:
if isinstance(keyword, str):
inp.write(f"!{keyword}\n")
else:
inp.write(f"!{keyword.format_orca()}\n")

# ---------------------------------
# > Special Strings
# ---------------------------------
if (memory := input_param.memory) is not None:
inp.write(f"%maxcore {memory:d}\n")
if (ncores := input_param.ncores) is not None:
inp.write(f"%pal\n nprocs {ncores:d}\nend\n")
if (moinp := input_param.moinp) is not None:
inp.write(f'%moinp "{moinp.relative_to(self.working_dir)}"\n')

# ---------------------------------
# > Block Options: Before coords
# ---------------------------------
if blocks:
for block in blocks:
if not block.aftercoord:
inp.write(f"\n{block.format_orca()}\n")

# ---------------------------------
# > Arbitrary Strings: Before Coords
# ---------------------------------
if arbitrary_strings:
for item in arbitrary_strings:
if item.pos is ArbitraryStringPos.BEFORE_COORDS:
inp.write(f"\n{item}\n")
inp.write(input_string_before_coords)

# ---------------------------------
# > Coords block
Expand All @@ -275,20 +234,11 @@ def write_input(self, force: bool = True) -> bool:
inp.write(f"\n{self.structure.format_orca()}\n")

# ---------------------------------
# > Block options: After coords
# > After coords block
# ---------------------------------
if blocks:
for block in blocks:
if block.aftercoord:
inp.write(f"\n{block.format_orca()}\n")
input_string_after_coords = input_param.format_after_coords()

# ---------------------------------
# > Arbitrary Strings: Bottom
# ---------------------------------
if arbitrary_strings:
for item in arbitrary_strings:
if item.pos is ArbitraryStringPos.BOTTOM:
inp.write(f"\n{item}\n")
inp.write(input_string_after_coords)

return input_overwritten

Expand Down
114 changes: 114 additions & 0 deletions src/opi/input/core.py
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Original file line number Diff line number Diff line change
Expand Up @@ -167,6 +167,120 @@ def moinp(self, value: Path | str | os.PathLike[str] | None) -> None:
# > METHODS
# %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%

def format_before_coords(self, working_directory: Path) -> str:
"""
Function to format input data that appears before the coordinate block in the ORCA .inp file.

Parameters
----------
working_directory: Path
working directory of the ORCA calculation.

Raises
------
ValueError
If the working directory is empty
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@timmyte timmyte Nov 13, 2025

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Please add comment to the line where the Exception might be raised.


Returns
-------
str
Formatted string of input data
"""
input_before_coords = ""
try:
simple_keywords = self.simple_keywords
blocks = self.blocks.values() if self.blocks else ()
arbitrary_strings = self.arbitrary_strings

# ---------------------------------
# > Arbitrary Strings: top
# ---------------------------------
if arbitrary_strings:
for item in arbitrary_strings:
if item.pos is ArbitraryStringPos.TOP:
input_before_coords += f"{item.format_orca()}\n"

# ---------------------------------
# > Simple Keywords
# ---------------------------------
if simple_keywords:
for keyword in simple_keywords:
if isinstance(keyword, str):
input_before_coords += f"!{keyword}\n"
else:
input_before_coords += f"!{keyword.format_orca()}\n"

# ---------------------------------
# > Special Strings
# ---------------------------------
if (memory := self.memory) is not None:
input_before_coords += f"%maxcore {memory:d}\n"
if (ncores := self.ncores) is not None:
input_before_coords += f"%pal\n nprocs {ncores:d}\nend\n"
if (moinp := self.moinp) is not None:
input_before_coords += f'%moinp "{moinp.relative_to(working_directory)}"\n'

# ---------------------------------
# > Block Options: Before coords
# ---------------------------------
if blocks:
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@timmyte timmyte Nov 13, 2025

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Please add more details. When is this raised?
Can this be raised at every point in the function?

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@nakul680 nakul680 Nov 13, 2025

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Could you clarify this point a bit more?

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@timmyte timmyte Nov 13, 2025 •
edited
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Sorry.
Looks like I placed the comment on the wrong line.
It's meant to apply to this part here:

        Raises
        ------
        ValueError
            If the working directory is empty

for block in blocks:
if not block.aftercoord:
input_before_coords += f"\n{block.format_orca()}\n"

# ---------------------------------
# > Arbitrary Strings: Before Coords
# ---------------------------------
if arbitrary_strings:
for item in arbitrary_strings:
if item.pos is ArbitraryStringPos.BEFORE_COORDS:
input_before_coords += f"\n{item}\n"

return input_before_coords

except ValueError as err:
raise ValueError(f"Error formatting Input: {err}") from err

def format_after_coords(self) -> str:
"""
Function to format input data that appears after the coordinate block in the ORCA .inp file.

Raises
------
ValueError
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@timmyte timmyte Nov 13, 2025

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Please add more details. When is this raised?
Can this be raised at every point in the function?



Returns
-------
str
Formatted string of input data

"""
input_after_coords = ""
try:
blocks = self.blocks.values() if self.blocks else ()
arbitrary_strings = self.arbitrary_strings
# ---------------------------------
# > Block options: After coords
# ---------------------------------
if blocks:
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@timmyte timmyte Nov 13, 2025

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The if can be omitted, as blocks is an empty list, so the for-loop does nothing.

for block in blocks:
if block.aftercoord:
input_after_coords += f"\n{block.format_orca()}\n"

# ---------------------------------
# > Arbitrary Strings: Bottom
# ---------------------------------
if arbitrary_strings:
for item in arbitrary_strings:
if item.pos is ArbitraryStringPos.BOTTOM:
input_after_coords += f"\n{item}\n"

return input_after_coords

except ValueError as err:
raise ValueError(f"Error formatting Input: {err}") from err

# ----------------------------------------------------------------------
# > SIMPLE KEYWORDS
# ----------------------------------------------------------------------
Expand Down