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Fix Lobsterenv Bug #3637

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merged 6 commits into from Feb 21, 2024
Merged

Fix Lobsterenv Bug #3637

merged 6 commits into from Feb 21, 2024

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naik-aakash
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@naik-aakash naik-aakash commented Feb 21, 2024 •
edited

Bug

The charges read from file are not assigned

Fix

Fix the erroneous if else condition introduced during #3624

Todo

  • Add test

@naik-aakash naik-aakash changed the title Fix Lobsterenv Bug [WIP] Fix Lobsterenv Bug Feb 21, 2024
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janosh commented Feb 21, 2024 •
edited

Thanks! Can you add a test to catch future regressions?

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Thanks! Can you add a test to catch future mistakes?

Yes, just added one now

@naik-aakash naik-aakash changed the title [WIP] Fix Lobsterenv Bug Fix Lobsterenv Bug Feb 21, 2024
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naik-aakash commented Feb 21, 2024 •
edited

Hi @janosh , can a new release of Pymatgen be made please? As this is bug breaks our LobsterPy package JaGeo/LobsterPy#232

Sorry for the inconvenience.

@janosh janosh enabled auto-merge (squash) February 21, 2024 14:49
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janosh commented Feb 21, 2024

Hi @janosh , can a new release of Pymatgen be made please?

we just had one today so i'd prefer to accumulate a few more changes before the next release

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JaGeo commented Feb 21, 2024

@janosh , this currently prevents our on-going JOSS review for LobsterPy. We could use the latest master branch from pymatgen for the release but it's not exactly best practice.

@janosh janosh merged commit 42ce1ae into materialsproject:master Feb 21, 2024
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janosh commented Feb 21, 2024

i see. let's also get in #3593 (awaiting OP) and then we can release

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JaGeo commented Feb 21, 2024

@janosh Thanks!

@janosh janosh added io Input/output functionality fix Bug fix PRs lobster Lobster package (Local Orbital Basis Suite Towards Electronic-Structure Reconstruction) labels Feb 23, 2024
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janosh commented Feb 23, 2024

v2024.2.23 should be on PyPI in ~1h.

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v2024.2.23 should be on PyPI in ~1h.

Thanks 😄

@naik-aakash naik-aakash deleted the lobsterenv_improvements branch March 13, 2024 18:02
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@janosh janosh janosh approved these changes

@JaGeo JaGeo Awaiting requested review from JaGeo JaGeo is a code owner

@shyuep shyuep Awaiting requested review from shyuep shyuep is a code owner

@mkhorton mkhorton Awaiting requested review from mkhorton mkhorton is a code owner

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