abips.py¶
Script to download and install pseudopotential tables from the web.
usage: abips.py [-h] [-V] {avail,list,install,show,element,mkff} ...
Named Arguments¶
- -V, --version
show program’s version number and exit
subcommands¶
Valid subcommands
- command
Possible choices: avail, list, install, show, element, mkff
sub-command help
Sub-commands¶
avail¶
Show available pseudopotential repos.
abips.py avail [-h] [-v] [--loglevel LOGLEVEL]
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity.
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'
list¶
List installed pseudopotential repos.
abips.py list [-h] [-v] [--loglevel LOGLEVEL] [-c]
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity.
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -c, --checksums
Validate md5 checksums.
Default:
False
install¶
Install pseudopotential repositories by name(s). Use avail command to get repo names.
abips.py install [-h] [-v] [--loglevel LOGLEVEL] [-c]
repo_names [repo_names ...]
Positional Arguments¶
- repo_names
List of repositories to download.
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity.
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -c, --checksums
Validate md5 checksums.
Default:
False
show¶
Show info on pseudopotential table(s).
abips.py show [-h] [-v] [--loglevel LOGLEVEL] [-s SYMBOL]
repo_names [repo_names ...]
Positional Arguments¶
- repo_names
List of repo names.
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity.
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- -s, --symbol
Select pseudo by element symbol.
element¶
Find all pseudos in the installed tables for the given element (symbol or znucl).
abips.py element [-h] [-v] [--loglevel LOGLEVEL] element
Positional Arguments¶
- element
Element symbol or atomic number.
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity.
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'
mkff¶
Call Abinit to compute PSPS.nc files from a list of pseudos and show results.
abips.py mkff [-h] [-v] [--loglevel LOGLEVEL] --ecut ECUT
[-rc VLOC_RCUT_LIST [VLOC_RCUT_LIST ...]] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ew] [-ply] [-cs] [-sns [SEABORN]]
[-mpl MPL_BACKEND]
pseudo_paths [pseudo_paths ...]
Positional Arguments¶
- pseudo_paths
Pseudopotential path.
Named Arguments¶
- -v, --verbose
verbose, can be supplied multiple times to increase verbosity.
Default:
0- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG
Default:
'ERROR'- --ecut
Cutoff energy in Ha.
- -rc, --vloc-rcut-list
List of cutoff radii for vloc in Bohr.
- -e, --expose
Open file and generate matplotlib figures automatically by calling expose method.
Default:
False- -s, --slide-mode
Iterate over figures. Expose all figures at once if not given on the CLI.
Default:
False- -t, --slide-timeout
Close figure after slide-timeout seconds (only if slide-mode). Block if not specified.
- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -ply, --plotly
Generate plotly plots in $BROWSER instead of matplotlib. WARNING: Not all the features are supported.
Default:
False- -cs, --chart-studio
Push figure to plotly chart studio .Requires –plotly option and user account at https://chart-studio.plotly.com.
Default:
False- -sns, --seaborn
Use seaborn settings. Accept value defining context in (“paper”, “notebook”, “talk”, “poster”). Default: paper
- -mpl, --mpl-backend
Set matplotlib interactive backend. Possible values: GTKAgg, GTK3Agg, GTK, GTKCairo, GTK3Cairo, WXAgg, WX, TkAgg, Qt4Agg, Qt5Agg, macosx.See also: https://matplotlib.org/faq/usage_faq.html#what-is-a-backend.