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Fix for cmdargs (kokkos) #205

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Merged
srmnitc merged 4 commits into from
Dec 19, 2025
Merged

Fix for cmdargs (kokkos) #205

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1d3fd08
make cmdargs list
Dec 18, 2025
cd2c96c
convert cmdargs str to list
Dec 18, 2025
064cb1d
only
Dec 18, 2025
ecb30ab
arguments isinstance
Dec 18, 2025
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4 changes: 3 additions & 1 deletion calphy/helpers.py
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Original file line number Diff line number Diff line change
Expand Up @@ -74,6 +74,8 @@ def create_object(
else:
if cmdargs == "":
cmdargs = None
elif isinstance(cmdargs, str):
cmdargs = cmdargs.split()
lmp = LammpsLibrary(cores=cores, working_directory=directory, cmdargs=cmdargs)

commands = [
Expand Down Expand Up @@ -129,7 +131,7 @@ def set_mass(lmp, options):

else:
for i in range(options.n_elements):
lmp.command(f"mass {i+1} {options.mass[i]}")
lmp.command(f"mass {i + 1} {options.mass[i]}")
return lmp


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1 change: 0 additions & 1 deletion calphy/input.py
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Expand Up @@ -350,7 +350,6 @@ class Calculation(BaseModel, title="Main input class"):

@model_validator(mode="after")
def _validate_all(self) -> "Input":

if not (len(self.element) == len(self.mass)):
raise ValueError("mass and elements should have same length")

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