More options for locating extrema of interest

This release gives more flexibility for locating extrema of interest in the bandstructure. It allows you to generate segments
i) in the valence band only
ii) in the conduction band only
iii) in the "frontier bands" only (highest energy valence band or lowest energy conduction band)
iv) for a particular direction

This might be useful for high-throughput type studies where manual inspection of the generated segments is not desirable.

A minor release with no breaking changes.

Includes additional unit tests and updates to the tutorial docs.

Support for Octopus and vasprun.xml, and a fix for working with FHI-aims

There are three changes in this release:

• Support for the open-source Octopus (TD)DFT code
• Support for vasprun.xml files (previously a procar file was required for Vasp compatability)
• A fix for compatability with the latest version of FHI-aims

New CLI option for saving summary file

The main change is that there is now a CLI option for saving a summary file (of user inputs and calculated effective mass values). This is important so that there is a record of the calculation done (to enable reproducibility).

The other change is that dependencies are handled more efficiently. The packages needed for testing or docs are only available when specified (using pip install effmass[tests] and pip install effmass[docs]) and are not required for standard install.

Bug fix: Castep CLI without specifying Fermi level

This is a bug fix for an error that was thrown when using the Castep CLI without specifying the Fermi level.

Major Release: Castep support + ASE support + Command-line interface

This is a major release which enables:

• effmass to read in Castep output files
• effmass Data object to be instantiated with an ASE bandstructure object

As a result of these changes, the Data class has been renamed DataVasp.

This release also includes a command line interface for calculating parabolic effective masses.

Support for FHI-aims

• Support for FHI-aims calculations

Compatibility with matplotlib 3.3.3

• Fixes incompatibilities with matplotlib 3.3.3 that removed the warn keyword from the matplotlib.use() method.

Compatibility with vasppy 0.5 Procar

• Fixes incompatibilities introduced into previous releases of vasppy (post 0.4.0.12) that changed the internal data structures for k-point and band data, and the API for interacting with these.
• Takes advantage of new vasppy.Procar.from_file() and vasppy.Procar.from_files() methods, in particular to allow reading of multiple PROCAR files as a single dataset.
• Passes additional keyword arguments to vasppy.Procar.from_file() to take advantage of e.g. selecting only zero-weighted k-points.
• Minimum vasppy version set to >=0.5.0.0.

JOSS-accepted release

This is the version accepted, after peer-review, to the Journal of Open Source Software.

The key update is that it is able to analyse spin-polarised data. The previous release was able to analyse spin-orbit calculations (LSORBIT=.TRUE.) but not spin-polarised calculations (ISPIN=2).

1.0.b3

This release includes bug fixes and improvements as suggested as part of the JOSS review process:

• import correct libraries to run optical_effmass_kane_dispersion
• write test for optical_effmass_kane_dispersion
• add code of conduct
• add a section to the documentation (readthedocs) that outlines which parts of the package are unique to effmass