Quacc

Latest version: v0.12.1

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0.12.1

Changed

- Clarifies handling of ASE environment variables by defining them at import time rather than calculator instantiation time. Can help with debugging rare edge cases.

0.11.19

Fixed

- Fixed automatic setting of D4 parameters for r2SCAN

0.11.18

Changed

- Decrease the verbosity of the bader and chargemol analyses when they don't run.

0.11.17

Added

- Added automatic r2SCAN D4 parameter settings for Vasp calculator

0.11.16

Changed

- VASP: Automatic setting of `NCORE` to sqrt( of cores) unless otherwise specified

0.11.15

Fixed

- Sets NPAR = 1 for LEFL = True

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