0.3.0

This update brings molecular-dynamics-derived Raman spectra to ramannoodle! It also includes improved documentation and tutorials, minor API updates in preparation for the upcoming version 0.4.0, better dependency management, and more robust CI.

New features

• Trajectory class for storing molecular dynamics trajectories. a3e4508
• MDRamanSpectrum class for manipulating MD-derived Raman spectra. a3e4508
• New IO functions for VASP files
  • Read/write support for XDATCAR ea00e68
  • Read support for vasprun.xml 6974243
  • Trajectory reading from OUTCARs bef82ce

API changes

• PolarizabilityModel.get_polarizability -> PolarizabilityModel.calc_polarizabilities 0b9bde9 ef5c6b1
  • calc_polarizabilities takes fractional positions instead of Cartesian displacements 50fc9ff
  • calc_polarizabilities takes a batch of fractional positions ef5c6b1
• calculate_displacement -> calc_displacement 7d596d5
• Phonons now includes reference positions and represents eigenvectors in fractional coordinates, rather than Cartesian coordinates. 50fc9ff
• InterpolationModel.equilibrium_polarizability --> InterpolationModel.ref_polarizability 70fe3f8
• file_paths --> filepaths 4a4b030
• ReferenceStructure.get_num_nonequivalent_atoms() -> ReferenceStructure.num_nonequivalent_atoms (property). 77e4ca7
• calc_displacement computes displacement relative to first argument 2391109

Enhancements and bugfixes

• dependabot integration abc661d
• Renamed "*_file" args in private IO functions to simply "file" a613713
• convolve_spectrum uses better default out_wavenumbers 8419de1
• Dependency management
  • Specify minimum dependencies c6e76d8
  • Github action to check minimum dependencies c6e76d8
  • tabulate is now a listed dependency c6e76d8
• Action runners for macos, windows 56c7c69 6c911ac

Documentation updates

• Molecular dynamics tutorial 88242fe
• Update readme to highlight MD features ee4558a
• Extensive improvements to tutorials and documentation ee4558a 9bb180a