Release notes
PWTK-3.2:
New features:
- new workflows: MOPDOS,
DOS,
BANDS,
LOBSTER
- The ARTn
refinement of the NEB calculated activation energies/TS
structures via the -artn option of the
::pwtk::auto_neb, ::pwtk::manual_neb, ::pwtk::fast_neb,
::pwtk::re_spin_neb commands
- the ::pwtk::neb_plot command for plotting the MEP along
the reaction coordinate
- plotting is much more configurable
- ::pwtk::remote now solely relies on the ssh
tools (ping is not used anymore)
- several new commands, e.g., addImageCoor_fromCRD,
...
Bug fixes:
- PWTK did not correctly handle comment lines in QE cards
(the '#' character must be on the first column)
- ::pwtk::imageTile incorrectly parsed the
INPUT_IMAGE_LIST argument
Bug fixes:
- ::pwtk::re_spin_neb: the syntax of the second argument
specifying magnetic atoms made simpler
- ::pwtk::pdos_run:
- I/O filenaming changed to:
pw.$head.scf.in|out,
pw.$head.nscf.in|out, ...
- the -k option was renamed to
-nscf
- the -e gnuplot option was renamed to
-x
(the old -k and -e options are still
accepted but their use is deprecated)
PWTK-3.1:
New features:
PWTK-3.0:
New features:
