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Merge branch 'lammps:develop' into fortran-further-tinkering

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This commit is contained in:
hammondkd
2022-09-30 19:40:32 -05:00
committed by GitHub
parent 953c3d0cad f136bcbef7
commit a323e09822
134 changed files with 1971 additions and 688 deletions
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13
python/lammps/mliap/mliap_unified_abc.py
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@ -4,12 +4,13 @@ import pickle
class MLIAPUnified(ABC):
"""Abstract base class for MLIAPUnified."""
def __init__(self):
self.interface = None
self.element_types = None
self.ndescriptors = None
self.nparams = None
self.rcutfac = None
def __init__(self, interface = None, element_types = None,
ndescriptors = None, nparams = None, rcutfac = None):
self.interface = interface
self.element_types = element_types
self.ndescriptors = ndescriptors
self.nparams = nparams
self.rcutfac = rcutfac
@abstractmethod
def compute_gradients(self, data):

7
python/lammps/mliap/mliap_unified_lj.py
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@ -6,16 +6,13 @@ class MLIAPUnifiedLJ(MLIAPUnified):
"""Test implementation for MLIAPUnified."""
def __init__(self, element_types, epsilon=1.0, sigma=1.0, rcutfac=1.25):
super().__init__()
self.element_types = element_types
self.ndescriptors = 1
self.nparams = 3
# ARGS: interface, element_types, ndescriptors, nparams, rcutfac
super().__init__(None, element_types, 1, 3, rcutfac)
# Mimicking the LJ pair-style:
# pair_style lj/cut 2.5
# pair_coeff * * 1 1
self.epsilon = epsilon
self.sigma = sigma
self.rcutfac = rcutfac
def compute_gradients(self, data):
"""Test compute_gradients."""