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Update ParmEd converter for new components #45

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merged 16 commits into from
Nov 17, 2020
Merged

Update ParmEd converter for new components #45

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c0229a9
INTEROP: Update ParmEd converter for new components
mattwthompson Nov 11, 2020
b186b99
ENH: Better handling of box data
mattwthompson Nov 11, 2020
4ee0d76
INTEROP: Fix parsing of partial charges in ParmEd conversion
mattwthompson Nov 11, 2020
98b4146
TST: Update interoperability testing functions
mattwthompson Nov 12, 2020
3a0bb81
LINT: Flake8
mattwthompson Nov 12, 2020
c6b8d8d
TST: Fix false positives in InterMol tests
mattwthompson Nov 12, 2020
1490e98
INTEROP: Overhaul ParmEd conversions
mattwthompson Nov 12, 2020
14bb7b6
TST: Treat everything dependent on temperature as flaky
mattwthompson Nov 12, 2020
2f84806
ENH: Update Potential to allow int parameter-like data
mattwthompson Nov 13, 2020
7fc98fa
ENH: Store intramolecular scaling factors in non-bonded handlers
mattwthompson Nov 13, 2020
dd786d5
INTEROP: Improvements to ParmEd conversion
mattwthompson Nov 13, 2020
d4f2a56
ENH: More ParmEd conversion changes
mattwthompson Nov 16, 2020
f0f2a0a
ENH: Clear matches/potentials when assigning new pairs
mattwthompson Nov 16, 2020
fbd9956
Merge remote-tracking branch 'upstream/master' into parmed-2
mattwthompson Nov 17, 2020
a28c7ff
LINT: Cleanup
mattwthompson Nov 17, 2020
530261f
MAIN: goanpeca/setup-miniconda@v1 -> conda-incubator/setup-miniconda@v2
mattwthompson Nov 17, 2020
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LINT: Flake8
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@mattwthompson
mattwthompson committed Nov 12, 2020
commit 3a0bb8140f73e57efd44f4e810fcfe3b7dc1ac35
2 changes: 0 additions & 2 deletions openff/system/tests/integration_tests/test_interoperability_pathways.py
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@@ -1,12 +1,10 @@
import numpy as np
import parmed as pmd
import pytest
from intermol.gromacs import energies as gmx_energy
from openforcefield.topology import Molecule, Topology
from pkg_resources import resource_filename
from simtk import unit as omm_unit

from openff.system.components.system import System
from openff.system.stubs import ForceField
from openff.system.utils import simtk_to_pint

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