v0.12.1

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

v0.12.0

• Fixed PyPI release

v0.11.19

Fixed a bug where R2SCAN D4 parameters would be applied even if ivdw is not 13

v0.11.18

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

v0.11.17

Added automatic support for D4 parameters with r2SCAN

v0.11.16

Changed

• VASP: Automatic setting of NCORE to sqrt(# of cores) unless otherwise specified

What's Changed

• Less verbose LELF handling by @Andrew-S-Rosen in #2650
• Bump parsl[monitoring] from 2025.1.27 to 2025.2.3 by @dependabot in #2651
• Bump phonopy from 2.35.0 to 2.36.0 by @dependabot in #2653
• Bump mace-torch from 0.3.9 to 0.3.10 by @dependabot in #2652
• Better NCORE handling by @Andrew-S-Rosen in #2654

Full Changelog: v0.11.15...v0.11.16

v0.11.15

What's Changed

• Bump atomate2 from 0.0.18 to 0.0.19 by @dependabot in #2644
• Bump shakenbreak from 3.3.6 to 3.4.0 by @dependabot in #2643
• Bump jobflow-remote from 0.1.4 to 0.1.5 by @dependabot in #2645
• Bump prefect[dask] from 3.1.14 to 3.1.15 by @dependabot in #2647
• Bump sevenn from 0.10.3 to 0.10.4 by @dependabot in #2642
• pre-commit autoupdate by @pre-commit-ci in #2648
• Fix LELF handling by @Andrew-S-Rosen in #2649

Full Changelog: v0.11.14...v0.11.15

v0.11.14

patch for pymongo incompatibility

v0.11.13

Fixing release...

v0.11.12

MRCC calculator and recipe from @benshi97