Changelog
Development
1.5 series
- New Faps web interface! The fapweb.py starts a webserver that can be
used to construct input files and submit jobs.
- ABSL binding sites are optimied with CG instead of zero K MD.
- Many ABSL tweaks and fixes.
- Option to email results at the end of a job.
- Properties run before the GCMC step.
- Console output changed slightly to be less intense, but shows more
information on options in
-v verbose mode.
- Some fixes for the gromacs UFF implementation.
1.4 series
- breaking change: Atoms in the structure are no longer re-ordered when
reading in the input files so that atom numbering is the same for input and
output files. This will break ordering when using
--import with previous
runs. Since VASP doesn’t label the POSCAR, this can lead to long lines in
files that are fixed transparently, but may be missed by a user.
- breaking change: VASP uses DFT-D3 by default instead of DFT-D2.
- breaking change: new directory naming scheme for pressures below 0.1
bar, allows for higher resolution at low pressure.
- GROMACS integrated as a force-field optimisation code (GULP is still
the default)
.cif files with correct bonding informnation (for example, from
Materials Studio can be automatically typed for force field optimisation
(OpenBabel permitting).- Option to use the Peng-Robinson
equation_of_state to calculate the
fugacities of gasses on the fly.
- Probability plots are turned off by default, must be explicitly turned on
for processing binding sites.
Structure classes have a to_cif() method..cif files are generated for the final structure in the properties
directory.- Use PLATON to generate a powder XRD pattern.
- High energy and
nan binding sites are pruned from the output.
- ABSL runs DL_POLY jobs in serial through a single script.
- MEPO_QEq parameters now accessible by name in
qeq_parameters.
egulp_parameters option removed, use qeq_parameters instead.- Add any custom options to a VASP calculation with
vasp_custom_incar.