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Remove hybrid styles from LAMMPS export #1203

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Remove hybrid styles from LAMMPS export #1203

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21c8f2f
remove hybrid formats
benjamindjensen Apr 16, 2025
4ebbcb1
modify lammps example
benjamindjensen Apr 17, 2025
428757c
drop openeye in workflow
benjamindjensen Apr 18, 2025
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1 change: 0 additions & 1 deletion .github/workflows/ci.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -30,7 +30,6 @@ jobs:
- "3.12"
- "3.13"
openeye:
- true
- false
openmm:
- true
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6 changes: 3 additions & 3 deletions examples/lammps/lammps.ipynb
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Expand Up @@ -150,9 +150,9 @@
"boundary p p p\n",
"\n",
"# Bonded interactions in Sage force field\n",
"bond_style hybrid harmonic\n",
"angle_style hybrid harmonic\n",
"dihedral_style hybrid fourier\n",
"bond_style harmonic\n",
"angle_style harmonic\n",
"dihedral_style fourier\n",
"improper_style cvff\n",
"special_bonds lj 0.0 0.0 0.5 coul 0.0 0.0 0.8333333333\n",
"\n",
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6 changes: 3 additions & 3 deletions openff/interchange/components/mdconfig.py
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Expand Up @@ -287,14 +287,14 @@
)

if len(interchange["Bonds"].key_map) > 0:
lmp.write("bond_style hybrid harmonic\n")
lmp.write("bond_style harmonic\n")

if len(interchange["Angles"].key_map) > 0:
lmp.write("angle_style hybrid harmonic\n")
lmp.write("angle_style harmonic\n")

try:
if len(interchange["ProperTorsions"].key_map) > 0:
lmp.write("dihedral_style hybrid fourier\n")
lmp.write("dihedral_style fourier\n")

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except LookupError:
# no torsions here
pass
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6 changes: 3 additions & 3 deletions openff/interchange/interop/lammps/export/export.py
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Expand Up @@ -161,7 +161,7 @@
k = k * 0.5 # Account for LAMMPS wrapping 1/2 into k
length = params["length"].to(unit.angstrom).magnitude

lmp_file.write(f"{bond_type_idx + 1:d} harmonic\t{k:.16g}\t{length:.16g}\n")
lmp_file.write(f"{bond_type_idx + 1:d}\t{k:.16g}\t{length:.16g}\n")

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lmp_file.write("\n")

Expand All @@ -180,7 +180,7 @@
k = k * 0.5 # Account for LAMMPS wrapping 1/2 into k
theta = params["angle"].to(unit.degree).magnitude

lmp_file.write(f"{angle_type_idx + 1:d} harmonic\t{k:.16g}\t{theta:.16g}\n")
lmp_file.write(f"{angle_type_idx + 1:d}\t{k:.16g}\t{theta:.16g}\n")

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lmp_file.write("\n")

Expand All @@ -202,7 +202,7 @@
k = k / idivf

lmp_file.write(
f"{proper_type_idx + 1:d} fourier 1\t{k:.16g}\t{n:d}\t{phase:.16g}\n",
f"{proper_type_idx + 1:d} 1\t{k:.16g}\t{n:d}\t{phase:.16g}\n",
)

lmp_file.write("\n")
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