abicomp.py¶
This script compares output results stored in multiple netcdf files.
For example, one can compare the crystalline structure used in different calculations
or compare the electronic bands stored in two or more netcdf files (e.g. GSR.nc or WFK.nc).
Depending on COMMAND, abicomp either starts an ipython session so that the user can interact
with the robot or print the results to screen.
For instance, the command:
abicomp.py structure out1_GSR.nc out2_GSR.nc
compares the crystalline structures reported in two GSR.nc files and print the result to screen while:
abicomp.py gsr out*_GSR.nc
starts an ipython session.
Use the -p option if you just want to get information on the file without opening it, e.g.:
abicomp.py gsr out1_GSR.nc out2_GSR.nc -p
It is possible to generate automatically a jupyter notebook with the -nb option e.g.:
abicomp.py gsr out1_GSR.nc out2_GSR.nc -nb
Finally, use -e (--expose) to generate matplotlib plots automatically:
abicomp.py gsr out1_GSR.nc out2_GSR.nc -e -sns=poster
seaborn plot style and settings can be changed from the command line interface with the -sns option
$ abicomp.py --help
/usr/share/miniconda/envs/abipy/bin/abicomp.py:4: DeprecationWarning: pkg_resources is deprecated as an API. See https://setuptools.pypa.io/en/latest/pkg_resources.html
__import__('pkg_resources').require('abipy==0.9.8')
usage: abicomp.py [-h] [-V]
{structure,spg,mp_structure,cod_structure,xrd,data,png,ebands,edos,phbands,phdos,getattr,gsr,hist,ddb,anaddb,phbst,sigres,mdf,optic,a2f,sigeph,rta,gkq,v1qavg,abiwan,gwr,abiwan_ebands,skw_ibz_kpath,pseudos,psps,time,gs_scf,dfpt2_scf,text}
...
options:
-h, --help show this help message and exit
-V, --version show program's version number and exit
subcommands:
Valid subcommands
{structure,spg,mp_structure,cod_structure,xrd,data,png,ebands,edos,phbands,phdos,getattr,gsr,hist,ddb,anaddb,phbst,sigres,mdf,optic,a2f,sigeph,rta,gkq,v1qavg,abiwan,gwr,abiwan_ebands,skw_ibz_kpath,pseudos,psps,time,gs_scf,dfpt2_scf,text}
sub-command help
structure Compare crystalline structures. Use `--group` to
compare for similarity.
spg Compare the space group found by Abinit with the
spglib results for a set of crystalline structure(s)
read from FILE(s).
mp_structure Compare the crystalline structure(s) read from FILE
with the one(s) reported in the materials project
database.
cod_structure Compare the crystalline structure(s) read from FILE
with the one(s) given in the COD database
(http://www.crystallography.net/cod).
xrd Compare X-ray diffraction plots.
data Compare results stored in multiple files with data in
tabular format.
png Use matplotlib to plot multiple png files on a grid.
ebands Plot electron bands on a grid.
edos Plot electron DOSes on a grid.
phbands Plot phonon bands on a grid.
phdos Compare multiple PHDOS files.
getattr Extract attribute from Abipy object for all files
listed on the command line and print them. Use
`--list` option to list the attributes available (in
the first file).
gsr Compare multiple GSR files.
hist Compare multiple HIST files.
ddb Compare multiple DDB files. Assume DDB files with a
list of q-points in the IBZ corresponding to
homogeneous sampling i.e. files that have been merged
with mrgddb.
anaddb Compare multiple anaddb.nc files.
phbst Compare multiple PHBST.nc files.
sigres Compare multiple SIGRES files.
mdf Compare macroscopic dielectric functions stored in
multiple MDF files.
optic Compare results stored in OPTIC.nc files.
a2f Compare results stored in A2f.nc files.
sigeph Compare multiple SIGEPH files storing the e-ph self-
energy.
rta Compare multiple RTA files.
gkq Compare multiple GKQ files with EPH matrix elements
for a given q-point.
v1qavg Compare multiple V1QAVG files with the average of the
DFPT V1 potentials as function of q-point.
abiwan Compare multiple ABIWAN files.
gwr Compare multiple GWR files.
abiwan_ebands Compare Wannier-interpolated band structure with ab-
initio data.
skw_ibz_kpath Compare star-function-interpolated band structure with
ab-initio band structure computed along a k-path.
pseudos "Compare multiple pseudos and print table to terminal.
psps "Compare multiple PSPS.nc files.
time Analyze/plot the timing data of single or multiple
runs.
gs_scf Compare ground-state SCF cycles.
dfpt2_scf Compare DFPT SCF cycles.
text Compare 2+ text files in the browser
Usage example:
############
# Structures
############
abicomp.py structure */*/outdata/out_GSR.nc => Compare structures in multiple files.
Use `--group` to compare for similarity.
abicomp.py spg si.cif out_GSR.nc => Compare spacegroup(s) found by Abinit and spglib.
abicomp.py hist FILE(s) => Compare final structures read from HIST.nc files.
abicomp.py mp_structure FILE(s) => Compare structure(s) read from FILE(s) with the one(s)
given in the materials project database.
abicomp.py cod_structure FILE(s) => Compare structure(s) read from FILE(s) with the one(s)
given in the COD database (http://www.crystallography.net/cod).
abicomp.py xrd *.cif *.GSR.nc => Compare X-ray diffraction plots (requires FILES with structure).
###########
# Electrons
###########
abicomp.py ebands out1_GSR.nc out2_WFK.nc => Plot electron bands on a grid (Use `-p` to change plot mode)
abicomp.py ebands *_GSR.nc -ipy => Build plotter object and start ipython console.
abicomp.py ebands *_GSR.nc -nb => Interact with the plotter in the jupyter notebook.
abicomp.py ebands `find . -name "*_GSR.nc"` -c = Find all GSR.nc files startign from current working directory
Copy dataframe to the system clipboard.
This can be pasted into Excel, for example
abicomp.py edos *_WFK.nc -nb => Compare electron DOS in the jupyter notebook.
abicomp.py optic DIR -nb => Compare optic results in the jupyter notebook.
abicomp.py abiwan *_ABIWAN.nc --expose => Compare ABIWAN results, produce matplotlib figures.
abicomp.py abiwan_ebands out_ABIWAN.nc out_GSR.nc --expose => Compare Wannier-interpolated band structure with ab-initio results.
#########
# Phonons
#########
abicomp.py phbands *_PHBST.nc -p gridplot => Compare phonon bands with matplotlib grid.
abicomp.py phbands *_PHBST.nc -p panel => Compare phonon bands in the panel dashboard (GUI)
abicomp.py phbst *_PHBST.nc -ipy => Compare phonon bands with robot in ipython terminal.
abicomp.py phdos *_PHDOS.nc -nb => Compare phonon DOSes in the jupyter notebook.
abicomp.py ddb outdir1 outdir2 out_DDB -nb => Analyze all DDB files in directories outdir1, outdir2 and out_DDB file.
###############
# Anaddb netcdf
###############
abicomp anaddb tutorespfn_telast_2-telast_3/anaddb.nc
#########
# E-PH
#########
abicomp.py a2f *_A2F.nc -nb => Compare A2f results in the jupyter notebook.
abicomp.py sigeph *_SIGEPH.nc -nb => Compare Fan-Migdal self-energy in the jupyter notebook.
abicomp.py gkq out1_GKQ.nc out1_GKQ.nc -d => Plot difference between matrix elements (supports 2+ files).
abicomp.py v1qavg out_V1QAVG.nc => Compare V1QAVG files.
########
# GW/BSE
########
abicomp.py sigres *_SIGRES.nc => Compare multiple SIGRES files.
abicomp.py mdf *_MDF.nc --seaborn => Compare macroscopic dielectric functions.
Use seaborn settings.
###############
# Miscelleanous
###############
abicomp.py data FILE1 FILE2 ... => Read data from files with results in tabular format and
compare results. Mainly used for text files without any schema.
abicomp.py getattr energy *_GSR.nc => Extract the `energy` attribute from a list of GSR files
and print results. Use `--list` to get list of possible names.
abicomp.py pseudos PSEUDO_FILES => Compare pseudopotential files.
abicomp.py psps *_PSPS.nc => Compare multiple PSPS.nc files produced with prtpsp 1.
############
# Text files
############
abicomp.py gs_scf run1.abo run2.abo => Compare the SCF cycles in two output files.
abicomp.py dfpt2_scf run1.abo run2.abo => Compare the DFPT SCF cycles in two output files.
abicomp.py.py time [OUT_FILES] => Parse timing data in files and plot results
abicomp.py.py time . --ext=abo => Scan directory tree from `.`, look for files with extension `abo`
parse timing data and plot results.
abicomp.py text run1.abo run2.abo => Produce diff of 2+ text files in the browser.
TIP:
The python code operates on a list of files/directories passed via the command line interface.
The arguments are interpreted by the shell before invoking the script.
This means that one can use the bash syntax and the unix tools to precompute the list of files/directories.
For example, one can use Unix find to select all files with the a given extension and pass them to abicomp.py.
For command:
abicomp.py structure `find . -name "*_GSR.nc"`
will compare the structures extracted from all GSR.nc files found within the current working directory (note backticks).
Also, remember that in bash {#..#} generates a sequence of numbers or chars, similarly to range() in Python
For instance:
{1..5} --> 1 2 3 4 5
and this trick can be used to select files/directories as in:
abicomp.py structure w1/t{2..4}/outdata/*_GSR.nc
The [!name] syntax can be used to exclude patterns, so
abicomp.py structure w1/t[!2]*/outdata/*_GSR.nc
excludes all the GSR.nc files in the t2/outdata directory.
See also http://wiki.bash-hackers.org/syntax/pattern
NOTE: The `gsr`, `ddb`, `sigres`, `mdf` commands use robots to analyze files.
In this case, one can provide a list of files and/or list of directories on the command-line interface e.g.:
$ abicomp.py ddb dir1 out_DDB dir2
Directories will be scanned recursively to find files with the extension associated to the robot, e.g.
`abicompy.py mdf .` will read all *_MDF.nc files inside the current directory including sub-directories (if any).
Use --no-walk to ignore sub-directories when robots are used.
Use `abicomp.py --help` for help and `abicomp.py COMMAND --help` to get the documentation for `COMMAND`.
Use `-v` to increase verbosity level (can be supplied multiple times e.g -vv).
Complete command line reference
usage: abicomp.py [-h] [-V]
{structure,spg,mp_structure,cod_structure,xrd,data,png,ebands,edos,phbands,phdos,getattr,gsr,hist,ddb,anaddb,phbst,sigres,mdf,optic,a2f,sigeph,rta,gkq,v1qavg,abiwan,gwr,abiwan_ebands,skw_ibz_kpath,pseudos,psps,time,gs_scf,dfpt2_scf,text}
...
Named Arguments¶
- -V, --version
show program’s version number and exit
subcommands¶
Valid subcommands
- command
Possible choices: structure, spg, mp_structure, cod_structure, xrd, data, png, ebands, edos, phbands, phdos, getattr, gsr, hist, ddb, anaddb, phbst, sigres, mdf, optic, a2f, sigeph, rta, gkq, v1qavg, abiwan, gwr, abiwan_ebands, skw_ibz_kpath, pseudos, psps, time, gs_scf, dfpt2_scf, text
sub-command help
Sub-commands¶
structure¶
Compare crystalline structures. Use –group to compare for similarity.
abicomp.py structure [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--classic-notebook]
[--no-browser] [--foreground] [-ipy] [--symprec SYMPREC]
[--angle-tolerance ANGLE_TOLERANCE] [-c] [-g] [-a]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --classic-notebook
Use classic notebook instead of jupyterlab.
Default:
False- --no-browser
Start the jupyter server to serve the notebook but don’t open the notebook in the browser. Use this option to connect remotely from localhost to the machine running the kernel
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -ipy, --ipython
Invoke ipython terminal.
Default:
False- --symprec
symprec (float): Tolerance for symmetry finding. Defaults to 1e-3, which is fairly strict and works well for properly refined structures with atoms in the proper symmetry coordinates. For structures with slight deviations from their proper atomic positions (e.g., structures relaxed with electronic structure codes), a looser tolerance of 0.1 (the value used in Materials Project) is often needed.
Default:
0.001- --angle-tolerance
angle_tolerance (float): Angle tolerance for symmetry finding. Default: 5.0
Default:
5.0- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False- -g, --group
Compare a set of structures for similarity.
Default:
False- -a, --anonymous
Whether to use anonymous mode in StructureMatcher. Default False
Default:
False
spg¶
Compare the space group found by Abinit with the spglib results for a set of crystalline structure(s) read from FILE(s).
abicomp.py spg [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [--symprec SYMPREC]
[--angle-tolerance ANGLE_TOLERANCE] [-c] [-t TOLSYM]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- --symprec
symprec (float): Tolerance for symmetry finding. Defaults to 1e-3, which is fairly strict and works well for properly refined structures with atoms in the proper symmetry coordinates. For structures with slight deviations from their proper atomic positions (e.g., structures relaxed with electronic structure codes), a looser tolerance of 0.1 (the value used in Materials Project) is often needed.
Default:
0.001- --angle-tolerance
angle_tolerance (float): Angle tolerance for symmetry finding. Default: 5.0
Default:
5.0- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False- -t, --tolsym
Gives the tolerance on the atomic positions (reduced coordinates), primitive vectors, or magnetization, to be considered equivalent, thanks to symmetry operations. This is used in the recognition of the set of symmetries of the system, or the application of the symmetry operations to generate from a reduced set of atoms, the full set of atoms. Note that a value larger than 0.01 is considered to be unacceptable.
mp_structure¶
Compare the crystalline structure(s) read from FILE with the one(s) reported in the materials project database.
abicomp.py mp_structure [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground]
[--same-spgnum]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- --same-spgnum
Select only MP structures with same space group number as input structure.
Default:
False
cod_structure¶
Compare the crystalline structure(s) read from FILE with the one(s) given in the COD database (http://www.crystallography.net/cod).
abicomp.py cod_structure [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False
xrd¶
Compare X-ray diffraction plots.
abicomp.py xrd [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-w WAVELENGTH] [-s SYMPREC]
[-t TWO_THETA_RANGE TWO_THETA_RANGE] [-nap]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -w, --wavelength
The wavelength can be specified as a string. It must be one of the supported definitions in the WAVELENGTHS dict declared in pymatgen/analysis/diffraction/xrd.py.Defaults to ‘CuKa’, i.e, Cu K_alpha radiation.
Default:
'CuKa'- -s, --symprec
Symmetry precision for structure refinement. If set to 0, no refinement is done. Otherwise, refinement is performed using spglib with provided precision.
Default:
0- -t, --two-theta-range
Tuple for range of two_thetas to calculate in degrees. Defaults to (0, 90).
Default:
(0, 90)- -nap, --no-annotate-peaks
Whether to annotate the peaks with plane information.
Default:
False
data¶
Compare results stored in multiple files with data in tabular format.
abicomp.py data [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-e] [-s] [-t SLIDE_TIMEOUT] [-ply]
[-cs] [-i]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -i, --use-index
Use the row index as x-value in the plot. By default the plotter uses the first column as x-values
Default:
False
png¶
Use matplotlib to plot multiple png files on a grid.
abicomp.py png [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'
ebands¶
Plot electron bands on a grid.
abicomp.py ebands [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--classic-notebook]
[--no-browser] [--foreground] [-ipy] [-c]
[-p {gridplot,combiplot,boxplot,combiboxplot,plot_band_edges,animate,None}]
[-e0 {fermie,None}]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --classic-notebook
Use classic notebook instead of jupyterlab.
Default:
False- --no-browser
Start the jupyter server to serve the notebook but don’t open the notebook in the browser. Use this option to connect remotely from localhost to the machine running the kernel
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -ipy, --ipython
Invoke ipython terminal.
Default:
False- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False- -p, --plot-mode
Possible choices: gridplot, combiplot, boxplot, combiboxplot, plot_band_edges, animate, None
Plot mode e.g. -p combiplot to plot bands on the same figure. Default is gridplot.
Default:
'gridplot'- -e0
Possible choices: fermie, None
Option used to define the zero of energy in the band structure plot. Default is fermie.
Default:
'fermie'
edos¶
Plot electron DOSes on a grid.
abicomp.py edos [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--classic-notebook]
[--no-browser] [--foreground] [-ipy] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-p {gridplot,combiplot,None}]
[-e0 {fermie,None}]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --classic-notebook
Use classic notebook instead of jupyterlab.
Default:
False- --no-browser
Start the jupyter server to serve the notebook but don’t open the notebook in the browser. Use this option to connect remotely from localhost to the machine running the kernel
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -ipy, --ipython
Invoke ipython terminal.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -p, --plot-mode
Possible choices: gridplot, combiplot, None
Plot mode e.g. -p combiplot to plot DOSes on the same figure. Default is gridplot.
Default:
'gridplot'- -e0
Possible choices: fermie, None
Option used to define the zero of energy in the DOS plot. Default is fermie.
Default:
'fermie'
phbands¶
Plot phonon bands on a grid.
abicomp.py phbands [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--classic-notebook]
[--no-browser] [--foreground] [-ipy] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs]
[-p {gridplot,combiplot,boxplot,combiboxplot,animate,panel,None}]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --classic-notebook
Use classic notebook instead of jupyterlab.
Default:
False- --no-browser
Start the jupyter server to serve the notebook but don’t open the notebook in the browser. Use this option to connect remotely from localhost to the machine running the kernel
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -ipy, --ipython
Invoke ipython terminal.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -p, --plot-mode
Possible choices: gridplot, combiplot, boxplot, combiboxplot, animate, panel, None
Plot mode e.g. -p combiplot to plot bands on the same figure.Use panel for GUI in web browser. Default is gridplot.
Default:
'gridplot'
phdos¶
Compare multiple PHDOS files.
abicomp.py phdos [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--classic-notebook]
[--no-browser] [--foreground] [-ipy] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs]
[-p {gridplot,combiplot,None}]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --classic-notebook
Use classic notebook instead of jupyterlab.
Default:
False- --no-browser
Start the jupyter server to serve the notebook but don’t open the notebook in the browser. Use this option to connect remotely from localhost to the machine running the kernel
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -ipy, --ipython
Invoke ipython terminal.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -p, --plot-mode
Possible choices: gridplot, combiplot, None
Plot mode e.g. -p combiplot to plot DOSes on the same figure. Default is gridplot.
Default:
'gridplot'
getattr¶
Extract attribute from Abipy object for all files listed on the command line and print them. Use –list option to list the attributes available (in the first file).
abicomp.py getattr [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [--plot] [--list]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- --plot
Plot data with matplotlib (requires floats).
Default:
False- --list
Print attributes available in file
Default:
False
gsr¶
Compare multiple GSR files.
abicomp.py gsr [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
hist¶
Compare multiple HIST files.
abicomp.py hist [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
ddb¶
Compare multiple DDB files. Assume DDB files with a list of q-points in the IBZ corresponding to homogeneous sampling i.e. files that have been merged with mrgddb.
abicomp.py ddb [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
anaddb¶
Compare multiple anaddb.nc files.
abicomp.py anaddb [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
phbst¶
Compare multiple PHBST.nc files.
abicomp.py phbst [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
sigres¶
Compare multiple SIGRES files.
abicomp.py sigres [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
mdf¶
Compare macroscopic dielectric functions stored in multiple MDF files.
abicomp.py mdf [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
optic¶
Compare results stored in OPTIC.nc files.
abicomp.py optic [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
a2f¶
Compare results stored in A2f.nc files.
abicomp.py a2f [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
sigeph¶
Compare multiple SIGEPH files storing the e-ph self-energy.
abicomp.py sigeph [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
rta¶
Compare multiple RTA files.
abicomp.py rta [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
gkq¶
Compare multiple GKQ files with EPH matrix elements for a given q-point.
abicomp.py gkq [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c] [-d]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False- -d, --diff
Plot difference between eph matrix elements.
Default:
False
v1qavg¶
Compare multiple V1QAVG files with the average of the DFPT V1 potentials as function of q-point.
abicomp.py v1qavg [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
abiwan¶
Compare multiple ABIWAN files.
abicomp.py abiwan [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
gwr¶
Compare multiple GWR files.
abicomp.py gwr [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
abiwan_ebands¶
Compare Wannier-interpolated band structure with ab-initio data.
abicomp.py abiwan_ebands [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'
skw_ibz_kpath¶
Compare star-function-interpolated band structure with ab-initio band structure computed along a k-path.
abicomp.py skw_ibz_kpath [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-l LPRATIO]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -l, --lpratio
Ratio between the number of star functions and the number of ab-initio k-points.The default should be OK in many systems, larger values may be required for accurate derivatives.
Default:
5
pseudos¶
“Compare multiple pseudos and print table to terminal.
abicomp.py pseudos [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'
psps¶
“Compare multiple PSPS.nc files.
abicomp.py psps [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--foreground] [-p] [--no-walk]
[-pn] [-pnt PANEL_TEMPLATE] [--port PORT] [-ew] [-e] [-s]
[-t SLIDE_TIMEOUT] [-ply] [-cs] [-c]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -p, --print
Print robot and return.
Default:
False- --no-walk
Don’t enter subdirectories.
Default:
False- -pn, --panel
Open GUI in web browser, requires panel package. WARNING: Experimental
Default:
False- -pnt, --panel-template
Specify template for panel dasboard.Possible values are: FastList, FastGrid, Golden, Bootstrap, Material, React, Vanilla.Default: FastList
Default:
'FastList'- --port
Allows specifying a specific port when serving panel app.
Default:
0- -ew, --expose-web
Generate matplotlib plots in $BROWSER instead of X-server. WARNING: Not all the features are supported.
Default:
False- -e, --expose
Execute robot.expose to produce a pre-defined list of (matplotlib|plotly) figures.
Default:
False- -s, --slide-mode
Used if –expose to 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.
- -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- -c, --clipboard
Copy dataframe to the system clipboard. This can be pasted into Excel, for example
Default:
False
time¶
Analyze/plot the timing data of single or multiple runs.
abicomp.py time [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-nb] [--classic-notebook]
[--no-browser] [--foreground] [-ipy] [-e EXT]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -nb, --notebook
Generate jupyter notebook.
Default:
False- --classic-notebook
Use classic notebook instead of jupyterlab.
Default:
False- --no-browser
Start the jupyter server to serve the notebook but don’t open the notebook in the browser. Use this option to connect remotely from localhost to the machine running the kernel
Default:
False- --foreground
Run jupyter notebook in the foreground.
Default:
False- -ipy, --ipython
Invoke ipython terminal.
Default:
False- -e, --ext
File extension for Abinit output files. Used when the first argument is a directory. Default is .abo
Default:
'.abo'
gs_scf¶
Compare ground-state SCF cycles.
abicomp.py gs_scf [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'
dfpt2_scf¶
Compare DFPT SCF cycles.
abicomp.py dfpt2_scf [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'
text¶
Compare 2+ text files in the browser
abicomp.py text [-h] [-v] [-sns [SEABORN]] [-mpl MPL_BACKEND]
[--loglevel LOGLEVEL] [-d DIFFMODE]
paths [paths ...]
Positional Arguments¶
- paths
List of files to compare.
Named Arguments¶
- -v, --verbose
Verbose, can be supplied multiple times to increase verbosity.
Default:
0- -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.
- --loglevel
Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG.
Default:
'ERROR'- -d, --diffmode
Select diff application. Possible values: difflib (default), pygmentize (requires package).
Default:
'difflib'