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Running from the command line
koopmans automatically installs the command koopmans. See koopmans --help for
usage details.
koopmans
Automated Koopmans functional calculations and workflows.
Usage
koopmans [OPTIONS] COMMAND [ARGS]...
Options
- --version
Show the version and exit.
- --pdb
Drop into ipdb debugger on unhandled exceptions.
- -l, --logging
Enable logging to koopmans.log file.
backend
Manage the AiiDA backend.
Usage
koopmans backend [OPTIONS] COMMAND [ARGS]...
codes
List all registered codes.
Usage
koopmans backend codes [OPTIONS]
daemon
Manage the AiiDA daemon.
Usage
koopmans backend daemon [OPTIONS] COMMAND [ARGS]...
restart
Restart the AiiDA daemon.
Usage
koopmans backend daemon restart [OPTIONS]
Options
- --cache, --no-cache
Enable AiiDA caching to reuse results from previous identical calculations.
start
Start the AiiDA daemon.
Usage
koopmans backend daemon start [OPTIONS]
Options
- --cache, --no-cache
Enable AiiDA caching to reuse results from previous identical calculations.
status
Check if the AiiDA daemon is running.
Usage
koopmans backend daemon status [OPTIONS]
stop
Stop the AiiDA daemon.
Usage
koopmans backend daemon stop [OPTIONS]
status
Show the status of the AiiDA installation.
Usage
koopmans backend status [OPTIONS]
uninstall
Completely remove the AiiDA backend.
This will delete the AiiDA profile and all associated data including: - The database (all calculation history) - The file repository - Registered computers and codes
This action cannot be undone!
Usage
koopmans backend uninstall [OPTIONS]
Options
- -y, --yes
Skip confirmation prompt.
install
Auto-install the AiiDA backend.
This command: 1. Creates an AiiDA profile with SQLite storage (or PostgreSQL with –use-postgres) 2. Downloads the bundled HyperQueue binary and starts the HQ server + worker 3. Configures the localhost computer (HyperQueue scheduler) 4. Detects and registers the executables koopmans runs on PATH 5. Starts the AiiDA daemon with caching enabled
Use –code to specify a custom executable path for a code, e.g.:
koopmans install –code pw=/opt/qe/bin/pw.x –code wannier90=/usr/local/bin/wannier90.x
Whether each code is launched under mpirun is decided by inspecting its binary. Use –serial/–parallel to overrule that, e.g.:
koopmans install –parallel wannier90
Rerunning this command also replaces codes registered earlier that run the wrong way, which orphans the results cached against them; –no-migrate leaves them alone.
Usage
koopmans install [OPTIONS]
Options
- --use-postgres
Use PostgreSQL instead of SQLite for storage (recommended for production).
- --procs-per-calc <procs_per_calc>
MPI ranks each calc launches (default: auto-detect physical cores).
- --code <NAME=PATH>
Specify an executable path for a code, e.g. –code pw=/opt/qe/bin/pw.x
- --serial <NAME>
Register a code to run without mpirun, overriding what its binary declares.
- --parallel <NAME>
Register a code to run under mpirun, overriding what its binary declares.
- --migrate, --no-migrate
Replace already-registered codes that run the wrong way. Replacing a code orphans the results cached against it; –no-migrate leaves them as they are.
- --max-procs <max_procs>
Total MPI ranks allowed concurrently across all running calcs. Default: physical core count.
- --cache, --no-cache
Enable AiiDA caching to reuse results from previous identical calculations.
plot
Draw a figure from one or more finished runs.
Usage
koopmans plot [OPTIONS] COMMAND [ARGS]...
bandstructure
Draw the band structures of finished runs on one set of axes.
FOLDERS are directories koopmans run wrote. Every band structure across all of them is drawn, so a DFT run and a Koopmans run given together overlay, referenced to a single energy zero.
To export one band structure in Grace, gnuplot or dat form instead, use verdi data core.bands export: those exporters take one node at a time, and so lose both the overlay and its shared zero.
Usage
koopmans plot bandstructure [OPTIONS] FOLDERS...
Options
- -o, --output <output_path>
Where to write the figure; the extension sets the format.
- --show
Open an interactive window instead of writing a file (-o still writes one).
- --zero <zero>
Which energy to put at zero. One shift, from the first series that reports it, is applied to every series on the axes.
- Default:
'vbm'- Options:
vbm | fermi | none
- --data <data_path>
Also write the series the figure was drawn from, as JSON.
- --label <labels>
Rename a series; repeat to rename several, in order.
Arguments
- FOLDERS
Required argument(s)
run
Run a koopmans calculation from an input file.
INPUT_FILE is the path to a YAML or JSON input file describing the calculation.
Usage
koopmans run [OPTIONS] INPUT_FILE
Arguments
- INPUT_FILE
Required argument