Closed MIraola closed 3 months ago
All changes required in Issue #73 (closed) are done. Compatibility with Banduppy has been tested by Badal. We can merge it now.
I have resolved the conflicts that originated (naturally) from merging PR #76. It is ready again.
Purpose
Ensure compatibility with Banduppy, based on #73 .
Modifications
prec
passed toKpoint.k_close_mod1
is also passed tois_round
within it.RecLattice
both inBandStructure
andSpaceGroup
KPOINTSline
is compatible with BanduppyAbout the verbosity
3 levels of verbosity are implemented, via a parameter
v
which can take as value 0, 1 and 2. In the CLI, it can be chosen as-v
(v=1) or-v
(v=2), so v=0 is not meant to be used from the CLI.v=0
: basic printing. Default for all classes and functions. Meant to be used in Jupyter-notebooks and by codes which use IrRep as package.v=1
: Default for the CLI. Print also details about decisions taken internally, e.g. howrefUC
andshiftUC
are chosen. Recommended when the code runs without errors but the results are not the expected.v=2
: Most detailed printing. Prints warnings and advanced details, e.g. about the generation of plane waves. Recommended when the code stops with an error.