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Allow custom lammps #228

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Merged
srmnitc merged 3 commits into from
Mar 9, 2026
Merged

Allow custom lammps #228

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7176a7c
add flag for custom lammps
srmnitc Mar 9, 2026
8246abe
add custom flags for swap
srmnitc Mar 9, 2026
3f3714d
Bump version: 1.6.3 → 1.6.4
srmnitc Mar 9, 2026
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2 changes: 1 addition & 1 deletion .bumpversion.cfg
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Original file line number Diff line number Diff line change
@@ -1,5 +1,5 @@
[bumpversion]
current_version = 1.6.3
current_version = 1.6.4
commit = True
tag = True

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2 changes: 1 addition & 1 deletion calphy/__init__.py
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@
from calphy.alchemy import Alchemy
from calphy.routines import MeltingTemp

__version__ = "1.6.3"
__version__ = "1.6.4"

def addtest(a,b):
return a+b
66 changes: 46 additions & 20 deletions calphy/alchemy.py
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Original file line number Diff line number Diff line change
Expand Up @@ -327,17 +327,30 @@ def run_integration(self, iteration=1):

for idx, (type1, type2) in enumerate(swap_combos):
swap_str = f"{type1} {type2}"
lmp.command(
"fix swap%d all atom/swap %d %d %d %f ke no types %s"
% (
idx,
self.calc.monte_carlo.n_steps,
self.calc.monte_carlo.n_swaps,
np.random.randint(1, 10000),
self.calc._temperature,
swap_str,
if self.calc.use_custom_lammps:
lmp.command(
"fix swap%d all atom/swap %d %d %d %f ke no types %s noforce yes localE yes"
% (
idx,
self.calc.monte_carlo.n_steps,
self.calc.monte_carlo.n_swaps,
np.random.randint(1, 10000),
self.calc._temperature,
swap_str,
)
)
else:
lmp.command(
"fix swap%d all atom/swap %d %d %d %f ke no types %s"
% (
idx,
self.calc.monte_carlo.n_steps,
self.calc.monte_carlo.n_swaps,
np.random.randint(1, 10000),
self.calc._temperature,
swap_str,
)
)
)

# Use the first swap fix for output tracking
# lmp.command("variable a equal f_swap0[1]")
Expand Down Expand Up @@ -433,17 +446,30 @@ def run_integration(self, iteration=1):

for idx, (type1, type2) in enumerate(swap_combos):
swap_str = f"{type1} {type2}"
lmp.command(
"fix swap%d all atom/swap %d %d %d %f ke no types %s"
% (
idx,
self.calc.monte_carlo.n_steps,
self.calc.monte_carlo.n_swaps,
np.random.randint(1, 10000),
self.calc._temperature,
swap_str,
if self.calc.use_custom_lammps:
lmp.command(
"fix swap%d all atom/swap %d %d %d %f ke no types %s noforce yes localE yes"
% (
idx,
self.calc.monte_carlo.n_steps,
self.calc.monte_carlo.n_swaps,
np.random.randint(1, 10000),
self.calc._temperature,
swap_str,
)
)
else:
lmp.command(
"fix swap%d all atom/swap %d %d %d %f ke no types %s"
% (
idx,
self.calc.monte_carlo.n_steps,
self.calc.monte_carlo.n_swaps,
np.random.randint(1, 10000),
self.calc._temperature,
swap_str,
)
)
)

# Use the first swap fix for output tracking
# lmp.command("variable a equal f_swap0[1]")
Expand Down
9 changes: 8 additions & 1 deletion calphy/input.py
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Original file line number Diff line number Diff line change
Expand Up @@ -49,7 +49,7 @@
from ase.io import read, write
import shutil

__version__ = "1.6.3"
__version__ = "1.6.4"


def _check_equal(val):
Expand Down Expand Up @@ -164,6 +164,13 @@ class MonteCarlo(
description="allow swapping between all atom types including fictitious ones",
),
]
use_custom_lammps: Annotated[
bool,
Field(
default=False,
description="Whether to use the custom modified LAMMPS version",
),
]]


class CompositionScaling(BaseModel, title="Composition scaling input options"):
Expand Down
2 changes: 1 addition & 1 deletion pyproject.toml
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Original file line number Diff line number Diff line change
Expand Up @@ -4,7 +4,7 @@ build-backend = "setuptools.build_meta"

[project]
name = "calphy"
version = "1.6.3"
version = "1.6.4"
description = "free energy calculation for python"
readme = "README.md"
license = "GPL-3.0-only"
Expand Down
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