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Published 20 hours ago • verified publisher icon leeping

Pymbar 4 compatibility

Open jthorton opened this issue 2 years ago • 3 comments

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?

jthorton avatar Jul 28 '22 08:07 jthorton

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

pavankum avatar Jul 28 '22 18:07 pavankum

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 avatar Jul 28 '22 18:07 mattwthompson

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.

mattwthompson avatar Dec 06 '22 21:12 mattwthompson