0.5.3

Add model-nac to calculate model non-adiabatic coupling (NAC) at zero temperature (0 K) for NAMD-LMI.

Full Changelog: 0.5.2...0.5.3

0.5.2

Fix redraw function. see plotly/plotly.rs#228

Full Changelog: 0.5.1...0.5.2

0.5.1

uc: Switch from HashMap to BTreeMap to preserve the order of keys (unit).

Full Changelog: 0.5.0...0.5.1

0.5.0

• Add uc subcommand for convenient unit conversion.

Full Changelog: 0.4.16...0.5.0

0.4.16

• rlx: Fix incorrect Fmax output. #13

Full Changelog: 0.4.15...0.4.16

0.4.15

[rlx] Loosen the requirement of cputime parser to allow certain incomplete OUTCAR.

Full Changelog: 0.4.14...0.4.15

0.4.14

[workfunc] Bugfix on ncl version LOCPOT, see #8 .
[workfunc] Bugfix on incorrect axis length, see #9 .
[pot] Bugfix on reading config file failure, see #11 .

Full Changelog: 0.4.13...0.4.14

0.4.13_fix

• clap: fix issues related to value_parser.

Full Changelog: 0.4.13...0.4.13_fix

0.4.13

• wav3d: Fix bug on argument dependency related to charge summation.
• Add target aarch64-apple-darwin for pre-built artifact.

Full Changelog: 0.4.12...0.4.13

0.4.12

• wav3d: Add charge density summation of selected bands.

Full Changelog: 0.4.11...0.4.12