0.4.3

Full Changelog: 0.4.2...0.4.3

• Add rsgrad gap command.

Make constants consistent with VASP's

RY_TO_EV from 13.605693009 to 13.605826,
PI from std::f64::consts::PI to 3.141592653589793238.

0.4.1 TDM calculator added.

• Adds Transition Dipole Moment calculator.

0.4.0 New minor version with many new features.

• wav3d: Plot 3D wavefunction.
• wav1d: Plot 1D wavefunction.
• outcar.rs: Fix the issue when OUTCAR contains no 'external pressure' words.
• wavcar.rs: Add WAVECAR parser.
• Add --to-inline-html to plotters.

What's Changed

• Update rust.yml by @Ionizing in #4

Full Changelog: 0.3.6...0.4.0

Test CI release

Merge pull request #4 from Ionizing/CI-tests

Update rust.yml

0.3.6

• Add band plotting function.
• Make PROCAR parser run in parallel.

Full Changelog: 0.3.5...0.3.6

0.3.5

• Add DOS and PDOS plotting
• Force use local-plotly in all plots

Full Changelog: 0.3.4...0.3.5

[Bug]
rsgrad dos will not produce plot in dos.html, but works if you write total = true in pdos.toml and rsgrad -c pdos.toml. This will be fixed in the next release.

0.3.4

• Add charge density difference calculator
• Add work function plotter

0.3.3

[pot.rs] add POTCAR generator.
[settings.rs] add configuration file support.

Full Changelog: 0.3.2.1...0.3.3

0.3.2.1

[bugfix] fix missing constraints in traj -s
[main] switch from optional args to positional args. e.g. rlx -o OUTCAR -> rlx OUTCAR

Full Changelog: 0.3.2...0.3.2.1