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Pymbar 4 compatibility #260

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jthorton opened this issue Jul 28, 2022 · 3 comments
Open

Pymbar 4 compatibility #260

jthorton opened this issue Jul 28, 2022 · 3 comments

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

@mattwthompson
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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
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I updated the API in #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.

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3 participants