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parser obtaining wrong tot. energy value

Status: Open.

#21 In tilde-lab/pycrystal;

· akvatol opened on Apr 24, 2023

CVE-2021-34141 (Medium) detected in numpy-1.21.6-cp37-cp37m-manylinux_2_12_x86_64.manylinux2010_x86_64.whl

Mend: dependency security vulnerabilitySecurity vulnerability detected by WhiteSourceSecurity vulnerability detected by WhiteSource

Status: Open.

#20 In tilde-lab/pycrystal;

· mend-bolt-for-github opened on Aug 1, 2022

NaNs are treated differently in parser code

Status: Open.

#18 In tilde-lab/pycrystal;

· blokhin opened on Sep 24, 2020

Phonon-related properties to be extracted

Status: Open.

#17 In tilde-lab/pycrystal;

· blokhin opened on Aug 20, 2020

Consider auto-downloading of the CRYSTAL tests

enhancementNew feature or requestNew feature or request

Status: Open.

#14 In tilde-lab/pycrystal;

· blokhin opened on Jun 4, 2020

Gaussian basis set handling is distributed (and re-implemented) across 3 different spots

enhancementNew feature or requestNew feature or request

Status: Open.

#9 In tilde-lab/pycrystal;

· blokhin opened on Mar 26, 2020

Skipped conversion to eV?

Status: Open.

#3 In tilde-lab/pycrystal;

· blokhin opened on Oct 10, 2019