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ASE deprecation warnings #387

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danielhollas opened this issue Nov 16, 2022 · 2 comments
Closed

ASE deprecation warnings #387

danielhollas opened this issue Nov 16, 2022 · 2 comments
Milestone
v2.2.0

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@danielhollas
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As I am now testing my app with deprecation warnings turned on, just reporting this one:

/opt/conda/lib/python3.9/site-packages/ase/atoms.py:1487: FutureWarning: Please use new API (which will return the angle in degrees): atoms_obj.get_dihedral(a1,a2,a3,a4)*pi/180 instead of atoms_obj.get_dihedral([a1,a2,a3,a4])
warnings.warn(
@danielhollas danielhollas added this to the v.2.1.0 milestone Feb 24, 2023
@unkcpz unkcpz modified the milestones: v2.1.0, v2.2.0 Oct 2, 2023
@yakutovicha
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@danielhollas, is this still a problem?

unkcpz pushed a commit to unkcpz/aiidalab-widgets-base that referenced this issue Nov 16, 2023
@superstar54
add PseudoDojo (aiidalab#387)
d210b45 
The pseudo-dojo library is added to be an option for pseudopotential family selection along with the SSSP libraries. The pseudo-dojo contain standard and stringent libraries, the standard is enough for most calculation, the stringent is for the pre-scf calculation of GW calculation.
@danielhollas
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This has been solved in #371

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@unkcpz @danielhollas @yakutovicha