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leeping / forcebalance

Systematic force field optimization.
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V195 final fixes #283

Closed leeping closed 1 year ago

leeping commented 1 year ago

As of right now, the only test that isn't working is the Evaluator liquid bromine study.

j-wags commented 1 year ago

Looking into this now!

leeping commented 1 year ago

Yes, it’s intentional. Thanks!

On Tue, Feb 7, 2023 at 7:30 PM Jeff Wagner @.***> wrote:

@.**** approved this pull request.

Looks good to me!

In src/gmxio.py https://github.com/leeping/forcebalance/pull/283#discussion_r1099614052:

@@ -544,7 +544,7 @@ def setopts(self, **kwargs): if 'gmxsuffix' in kwargs: self.gmxsuffix = kwargs['gmxsuffix'] else:

  • warn_once("The 'gmxsuffix' option were not provided; using default.")
  • warn_once("The 'gmxsuffix' option were not provided; using default (blank).")

(not blocking) Is the (blank) intentional?

— Reply to this email directly, view it on GitHub https://github.com/leeping/forcebalance/pull/283#pullrequestreview-1288410495, or unsubscribe https://github.com/notifications/unsubscribe-auth/AAK76GF6VTAMYVOI6RHDFFTWWMHM7ANCNFSM6AAAAAAUTFZ7DI . You are receiving this because you authored the thread.Message ID: @.***>

leeping commented 1 year ago

Thanks - I'll merge it now!