# Copyright (c) [2024-2025] [Grogupy Team]
#
# Permission is hereby granted, free of charge, to any person obtaining a copy
# of this software and associated documentation files (the "Software"), to deal
# in the Software without restriction, including without limitation the rights
# to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
# copies of the Software, and to permit persons to whom the Software is
# furnished to do so, subject to the following conditions:
#
# The above copyright notice and this permission notice shall be included in all
# copies or substantial portions of the Software.
#
# THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
# IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
# FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
# AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
# LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
# OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
# SOFTWARE.
from typing import Union
from numpy.typing import NDArray
[docs]
def generate_convergence(
path: str,
mode: str,
values: Union[list[int], list[list[int]], NDArray],
output: Union[None, str] = None,
):
"""Generate a list of files for convergence calculations.
Parameters
----------
path : str
The input path to the .py or .fdf file
mode : str
The convergence parameter, which can be "eset",
"esetp" or "eset"
values : Union[list[int], list[list[int]], NDArray]
The values that will be in the new input files
output : Union[None, str], optional
The output path for the placement of the generated files,
if None, then the input path will be used, by default None
Raises
------
Exception
Unknown convergence parameter!
Exception
Unknown file format!
"""
# if mode is unknown raise exception
if mode not in {"eset", "esetp", "kset"}:
raise Exception("Unknown convergence parameter: {mode}!")
# if output path is not given, then use input path
if output is None:
output = "/".join(path.split("/")[:-1])
# get the input file format
file_format = path.split(".")[-1]
if file_format not in {"py", "fdf"}:
raise Exception(f"Unknown file format: .{file_format}!")
# open example file and read its lines
with open(path, "r") as file:
lines = file.readlines()
# find the row to replace
replace_line = None
for i, l in enumerate(lines):
l = l[: l.find("#")]
if file_format == "py":
l = l.split("=")[0].strip()
else:
l = l.split(" ")[0].strip().lower()
if mode == "eset" and l == "eset":
replace_line = i
break
if mode == "esetp" and l == "esetp":
replace_line = i
break
if mode == "kset" and l == "kset":
replace_line = i
break
# if a line was found with the given value, then take its comment
comment = ""
if replace_line is not None:
comment = lines[replace_line][lines[replace_line].find("#") :]
# write output files
if file_format == "fdf":
mode = mode.capitalize()
prepend = f"\n# Convergence based on: {path}\n"
for v in values:
# preprocess value
if file_format == "fdf" and mode == "Kset":
v = str(v).replace(",", "").replace("[", "").replace("]", "")
name = v.replace(" ", "_")
elif file_format == "py" and mode == "kset":
v = str(v)
name = (
str(v)
.replace(",", "")
.replace("[", "")
.replace("]", "")
.replace(" ", "_")
)
else:
v = str(v)
name = v
# write to file
with open(output + f"/grogupy_{mode}_convergence_{name}.py", "w") as file:
# if replace not found, then append
if replace_line is None:
lines.append(
"\n\n"
+ prepend
+ mode
+ " = "
+ v
+ "\t\t # convergence set automatically #"
+ comment
+ "\n"
)
# else replace the line
else:
lines[replace_line] = (
prepend
+ mode
+ " = "
+ v
+ "\t\t # convergence set automatically #"
+ comment
+ "\n"
)
file.writelines(lines)