v0.2.3

[0.2.3] - 2022.04.14

Added

• Added function read_den_fmt.

v0.2.2

[0.2.2] - 2020.01.15

Fixed

• Fix reading CASTEP file for some types of incomplete run.

v0.2.1

[0.2.1] - 2019.12.10

Added

• Added function merge_cell_data to merge outputs from read_cell_file with those from read_castep_file.

Fixed

• Fixed white space issue in parsing forces block in .castep file.
• Fixed bug in parsing .castep file when geometry is unchanged from its initial value.
• Fixed bug in parsing .castep file when there is an initial SCF cycle on continuation of a geometry optimisation.
• Only add final info to run dict if the final info includes the total time string.
• Fixed issue when adding up total time if no previous SCF cycle to get last time from.
• Skip runs if they don't include the string "Cell Contents"

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.

v0.1.4

[0.1.4] - 2019.08.24

Changed

• read_castep_file, read_geom_file and read_cell_file now additionally accept input as bytes.

v0.1.3

[0.1.3] - 2019.08.24

Changed

• read_castep_file, read_geom_file and read_cell_file now accept any of a file handle, string or Path object.

Fixed

• Fix bug with write_input_files when param argument is missing.

v0.1.2

[0.1.2] - 2019.06.02

Fixed

• Fix encoding in function to get long_description.

v0.1.1

[0.1.1] - 2019.06.02

Changed

• Added long_description parameter to setuptools.setup.

v0.1.0

Initial release.