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"