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fix: evaluator unit bug #277

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merged 2 commits into from
Feb 4, 2023
Merged

fix: evaluator unit bug #277

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84d0143
fix unit bug
Dec 12, 2022
72d6b9f
fix typo
Dec 12, 2022
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9 changes: 1 addition & 8 deletions src/evaluator_io.py
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Original file line number Diff line number Diff line change
Expand Up @@ -308,10 +308,6 @@ def _parameter_value_from_gradient_key(self, gradient_key):
bool
Returns True if the parameter is a cosmetic one.
"""
try:
import openmm.unit as simtk_unit
except ImportError:
import simtk.unit as simtk_unit

parameter_handler = self.FF.openff_forcefield.get_parameter_handler(
gradient_key.tag
Expand Down Expand Up @@ -350,10 +346,7 @@ def _parameter_value_from_gradient_key(self, gradient_key):
):
is_cosmetic = True

if not isinstance(parameter_value, simtk_unit.Quantity):
parameter_value = parameter_value * simtk_unit.dimensionless

return openmm_quantity_to_pint(parameter_value), is_cosmetic
return parameter_value, is_cosmetic

def _extract_physical_parameter_values(self):
"""Extracts an array of the values of the physical parameters
Expand Down
2 changes: 1 addition & 1 deletion src/smirnoffio.py
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Expand Up @@ -115,7 +115,7 @@ def smirnoff_analyze_parameter_coverage(forcefield, tgt_opts):
logger.info('%4i %-100s : %10d\n' % (i, p, parameter_counter[smirks]))
if parameter_counter[smirks] > 0:
n_covered += 1
logger.info("SNIRNOFF Parameter Coverage Analysis result: %d/%d parameters are covered.\n" % (n_covered, len(forcefield.plist)))
logger.info("SMIRNOFF Parameter Coverage Analysis result: %d/%d parameters are covered.\n" % (n_covered, len(forcefield.plist)))
logger.info("-"*118 + '\n')

class SMIRNOFF_Reader(BaseReader):
Expand Down
2 changes: 1 addition & 1 deletion studies/022_opt_geo_target/optimize.out
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Expand Up @@ -197,7 +197,7 @@ Force field assignment data written to /home2/qyd/projects/forcebalance-dev/stud
24 vdW/Atom/rmin_half/[#6X4:1] : 2
25 vdW/Atom/epsilon/[#8X2H0+0:1] : 2
26 vdW/Atom/rmin_half/[#8X2H0+0:1] : 2
SNIRNOFF Parameter Coverage Analysis result: 27/27 parameters are covered.
SMIRNOFF Parameter Coverage Analysis result: 27/27 parameters are covered.
----------------------------------------------------------------------------------------------------------------------
Using parabolic regularization (Gaussian prior) with strength 1.0e+00 (+), 0.0e+00 (x)
#========================================================#
Expand Down
2 changes: 1 addition & 1 deletion studies/023_torsion_relaxed/optimize.out
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Expand Up @@ -1621,7 +1621,7 @@ Force field assignment data written to /home/leeping/src/forcebalance/studies/02
501 ProperTorsions/Proper/k1/[*:1]-[*:2]#[*:3]-[*:4] : 0
502 ProperTorsions/Proper/k1/[*:1]~[*:2]-[*:3]#[*:4] : 0
503 ProperTorsions/Proper/k1/[*:1]~[*:2]=[#6,#7,#16,#15;X2:3]=[*:4] : 0
SNIRNOFF Parameter Coverage Analysis result: 19/504 parameters are covered.
SMIRNOFF Parameter Coverage Analysis result: 19/504 parameters are covered.
----------------------------------------------------------------------------------------------------------------------
Using parabolic regularization (Gaussian prior) with strength 1.0e+00 (+), 0.0e+00 (x)
#========================================================#
Expand Down
2 changes: 1 addition & 1 deletion studies/024_openff_evaluator/output_ref/optimize.out
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Expand Up @@ -145,7 +145,7 @@ Force field assignment data written to XXX/smirnoff_parameter_assignments.json
7 vdW/Atom/rmin_half/[#6X4:1] : 0
8 vdW/Atom/epsilon/[#8X2H1+0:1] : 0
9 vdW/Atom/rmin_half/[#8X2H1+0:1] : 0
SNIRNOFF Parameter Coverage Analysis result: 0/10 parameters are covered.
SMIRNOFF Parameter Coverage Analysis result: 0/10 parameters are covered.
----------------------------------------------------------------------------------------------------------------------
Using parabolic regularization (Gaussian prior) with strength 1.0e+00 (+), 0.0e+00 (x)

Expand Down
2 changes: 1 addition & 1 deletion studies/025_openff_recharge/output_ref/optimize.out
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Expand Up @@ -106,7 +106,7 @@ Force field assignment data written to /Users/boothros/PyCharmProjects/forcebala
idx Parameter Count
----------------------------------------------------------------------------------------------------------------------
0 ChargeIncrementModel/ChargeIncrement/charge_increment1/[#6X4:1]-[#1:2] : 0
SNIRNOFF Parameter Coverage Analysis result: 0/1 parameters are covered.
SMIRNOFF Parameter Coverage Analysis result: 0/1 parameters are covered.
----------------------------------------------------------------------------------------------------------------------
Using parabolic regularization (Gaussian prior) with strength 1.0e+00 (+), 0.0e+00 (x)
#========================================================#
Expand Down
2 changes: 1 addition & 1 deletion studies/026_smirnoff_14_scale/optimize.out
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Expand Up @@ -105,7 +105,7 @@ Force field assignment data written to /Users/boothros/PyCharmProjects/forcebala
idx Parameter Count
----------------------------------------------------------------------------------------------------------------------
0 /vdW/scale14 : 0
SNIRNOFF Parameter Coverage Analysis result: 0/1 parameters are covered.
SMIRNOFF Parameter Coverage Analysis result: 0/1 parameters are covered.
----------------------------------------------------------------------------------------------------------------------
Using parabolic regularization (Gaussian prior) with strength 1.0e+00 (+), 0.0e+00 (x)
#========================================================#
Expand Down
2 changes: 1 addition & 1 deletion studies/027_openff_hessian_target/optimize.out
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Expand Up @@ -187,7 +187,7 @@ Force field assignment data written to /Users/hyesu/Project/git-repo/fb-factorie
24 vdW/Atom/epsilon/[#6X4:1] : 0
25 vdW/Atom/rmin_half/[#8X2H0+0:1] : 0
26 vdW/Atom/epsilon/[#8X2H0+0:1] : 0
SNIRNOFF Parameter Coverage Analysis result: 6/27 parameters are covered.
SMIRNOFF Parameter Coverage Analysis result: 6/27 parameters are covered.
----------------------------------------------------------------------------------------------------------------------
Using parabolic regularization (Gaussian prior) with strength 1.0e+00 (+), 0.0e+00 (x)
#========================================================#
Expand Down