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sympy.simplify changed to symengine.sympify #58

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merged 1 commit into from
Jul 3, 2023

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bc118
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@bc118 bc118 commented Jul 1, 2023

changed environment packages, docs updated to Python 3.9 and 3.10, and sympy.simplify changed to symengine.sympify to speed up the calcs.

…d sympy.simplify changed to symengine.sympify to speed up the calcs.
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bc118 commented Jul 1, 2023

@daico007

looks like something in pydantic is breaking here, likely in the mosdef packages (mbuild, foyer, or gmso). Can you check this out?

it is pulling:
pydantic 2.0

from pydantic.validators import dict_validator
E  ImportError: cannot import name 'dict_validator' from 'pydantic.validators' (/Users/brad/Programs/anaconda3/envs/mosdef_gomc_final/lib/python3.10/site-packages/pydantic/validators.py)

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daico007 commented Jul 3, 2023

I think I can pin the pydantic version on gmso feedstock to get by for now. I've already raised an issue on gmso github, hopefully we can get the fix in the next few days.

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daico007 commented Jul 3, 2023

conda-forge/gmso-feedstock#17 pydantic version pinned, I will probably try to push a dummy commit in a minute to restart the tests.

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codecov bot commented Jul 3, 2023

Codecov Report

Merging #58 (42fe120) into main (1ecfdc0) will increase coverage by 0.00%.
The diff coverage is 100.00%.

@@           Coverage Diff           @@
##             main      #58   +/-   ##
=======================================
  Coverage   90.63%   90.63%           
=======================================
  Files          10       10           
  Lines        6715     6716    +1     
=======================================
+ Hits         6086     6087    +1     
  Misses        629      629           
Impacted Files Coverage Δ
mosdef_gomc/utils/gmso_equation_compare.py 100.00% <100.00%> (ø)

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LGTM!

@daico007 daico007 merged commit 62ded68 into GOMC-WSU:main Jul 3, 2023
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Upgrade to mbuild 0.16.0 after the bug fix affecting the test_gmso_charmm_writer.py unit test is fixed
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