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Fix bug with restart reporter for OpenMM minimization#1303

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swails merged 1 commit into
ParmEd:masterfrom
nffaruk:master
Apr 4, 2023
Merged

Fix bug with restart reporter for OpenMM minimization#1303
swails merged 1 commit into
ParmEd:masterfrom
nffaruk:master

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@nffaruk

@nffaruk nffaruk commented Apr 4, 2023

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There was a spurious argument in the RestartReporter function call for OpenMM minimization causing the error:

TypeError: init() got multiple values for argument 'write_velocities'

Getting rid of the parm.ptr('natom') argument resolves the error and brings the function in line with what is written to the script file (lines 553-554).

@swails

swails commented Apr 4, 2023

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Thanks!

@swails swails merged commit b643d8d into ParmEd:master Apr 4, 2023
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2 participants