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leeping / forcebalance

Systematic force field optimization.
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Pymbar 4 compatibility #260

Open jthorton opened 2 years ago

jthorton commented 2 years ago

The new release of pymbar has some API changes which have broken the imports in Forcebalance. Maybe it would be good to add a nightly CI test to forcebalance to catch this early?

pavankum commented 2 years ago

I think @mattwthompson is working on it in #259.

mattwthompson commented 2 years ago

I started in on it the other day, kinda grouping a number of API breaks together. Hope to have everything finished up early next week, can split it out into smaller bits if anything is really timely.

Maybe it would be good to add a nightly CI test to forcebalance to catch this early?

Agree

mattwthompson commented 1 year ago

I updated the API in https://github.com/leeping/forcebalance/pull/261 but there's no clear path forward. The feedstock was updated a while back with this constraint in mind (https://github.com/conda-forge/forcebalance-feedstock/pull/23/files#diff-f3725a55bf339595bf865fec73bda8ac99f283b0810c205442021f29c06eea9a). Some other software might be compatible with both versions 3 and 4.