v0.2.0

[0.2.0] - 2019.11.22

Changed

• read_castep_file is now more logical and testable (but less-performant). Instead of iterating over lines in the .castep file, it splits it into sections and parsing individual blocks. This means it handles much better the situation a CASTEP run has been continued and the output is appended to the same .castep file as the original run.
• Use of flexible_open decorator is now more limited but better defined. In particular, the functions read_castep_file, read_geom_file and read_cell_file accept as their "file" input argument one of these types: str, pathlib.Path, bytes or TextIOWrapper. If a string or Path object, it is assumed to be the file path.

Added

• read_relaxation function
• merge_geom_data function to merge data from .geom file with that from .castep file.