Shift atoms to its center of mass when write out mwfn file

• Add the test for write and run multiwfn to calc dipole

v0.9.2

What's Changed

• add basic tests

• Add tests and fix some typo

• Update test_main_calculator.py

• Add tests for fit gaussians

v0.8.3: fix bugs of Fireball.minimize and read_results

Debug minimize and dynamic of Fireball

v0.8.2

• update Fireball.minimize()

v0.8.1

• write 001.traj
• Update Readme.md

v0.8: Rewrite the converged and step functions of optimizer

• use force RMS as convergence criteria instead of fmax
• rewrite the step() function for MDMin, BFGS, LBFGS, and FIRE

v0.7.1: Debug: support new spglib version

• Bug: New spglib doesn't support read ase.Atoms as spg.Cell
• Add new example: 4_Ga2O3_MD

v0.7: More user friendly function for running optimization and MD with socket

• new Fireball.dynamics() function for easy running optimization and MD with socket
• update examples
• fix small bugs

v0.6.2: irreducible kpoints

Fix serious bug for get kpoint

v0.6: DFT-D3 and DFTD4

• More about the usage of DFT-D3 and DFT-D4 with FIREBALL, see README.md and examples