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Change how a Python pair style is loaded

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Implements a class loader which takes a fully qualified Python class
name, loads the module and creates an object instance.

To add flexibility, the current working directory and the
directory specified by the LAMMPS_POTENTIALS environment variable are
added to the module search path.
This commit is contained in:
Richard Berger
2017-05-16 23:29:48 -04:00
parent a6f0d700f1
commit 7caf6cf459
4 changed files with 54 additions and 21 deletions
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6
examples/python/in.pair_python_hybrid
View File

@ -12,7 +12,7 @@ mass * 1.0
velocity all create 3.0 87287
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python lj-melt-potential.py lj NULL
pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin
@ -31,7 +31,7 @@ clear
read_restart hybrid.restart
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python lj-melt-potential.py lj NULL
pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
fix 1 all nve
@ -47,7 +47,7 @@ atom_style atomic
read_data hybrid.data
pair_style hybrid lj/cut 2.5 python 2.5
pair_coeff * * python lj-melt-potential.py lj NULL
pair_coeff * * python potentials.LAMMPSLJCutPotential lj NULL
pair_coeff * 2 lj/cut 1.0 1.0
neighbor 0.3 bin

6
examples/python/in.pair_python_melt
View File

@ -12,7 +12,7 @@ mass * 1.0
velocity all create 3.0 87287
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LAMMPSLJCutPotential lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no
@ -30,7 +30,7 @@ clear
read_restart melt.restart
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LAMMPSLJCutPotential lj
fix 1 all nve
@ -45,7 +45,7 @@ atom_style atomic
read_data melt.data
pair_style python 2.5
pair_coeff * * lj-melt-potential.py lj
pair_coeff * * potentials.LAMMPSLJCutPotential lj
neighbor 0.3 bin
neigh_modify every 20 delay 0 check no

3
examples/python/lj-melt-potential.py → examples/python/potentials.py
View File

@ -32,6 +32,3 @@ class LAMMPSLJCutPotential(object):
lj3 = coeff[4]
lj4 = coeff[5]
return (r6inv * (lj3*r6inv - lj4))
lammps_pair_style = LAMMPSLJCutPotential()