abicheck.py

This script checks that the options specified in manager.yml, scheduler.yml, and the environment on the local machine are properly configured. Please consult the documentation on the TaskManager for a more detailed description of these YAML files.

$ abicheck.py --no-colors
AbiPy Manager:
[Qadapter 0]
ShellAdapter:gmac
Hardware:
   num_nodes: 1, sockets_per_node: 1, cores_per_socket: 2, mem_per_node 4096,
Qadapter selected: 0

Abinitbuild:
Abinit Build Information:
    Abinit version: 9.0.0
    MPI: True, MPI-IO: True, OpenMP: False
    Netcdf: True

Abipy Scheduler:
PyFlowScheduler, Pid: 54070
Scheduler options: {'weeks': 0, 'days': 0, 'hours': 0, 'minutes': 0, 'seconds': 2}

Installed packages:
Package         Version
--------------  ---------
system          Darwin
python_version  3.7.0
numpy           1.18.1
scipy           1.3.1
netCDF4         1.5.1.2
apscheduler     2.1.0
pydispatch      2.0.5
yaml            5.3
pymatgen        2020.1.28


Abipy requirements are properly configured

The command abicheck.py --with-flow can be used to run a small AbiPy flow in order to check the interface with the Abinit executables.

Complete command line reference

usage: abicheck.py [-h] [--loglevel LOGLEVEL] [-V] [-v] [--no-colors]
                   [--with-flow] [-m] [-c] [-f]

Named Arguments

--loglevel

Set the loglevel. Possible values: CRITICAL, ERROR (default), WARNING, INFO, DEBUG

Default: “ERROR”

-V, --version

show program’s version number and exit

-v, --verbose

verbose, can be supplied multiple times to increase verbosity.

Default: 0

--no-colors

Disable ASCII colors.

Default: False

--with-flow

Build and run small abipy flow for testing.

Default: False

-m, --show-managers

Print table with manager files provided by AbiPy.

Default: False

-c, --create-config

Create yaml configuration files in ~/abinit/.abipy with predefined settings.

Default: False

-f, --force-reinstall

Overwrite yaml configuration files if –create-config and files already exist.

Default: False