General Workflows
[fireworks]
name = example_run
config_dir: "~/.fireworks"
tasks2queue = ["vibes.relaxation.bfgs.relax", "vibes.fireworks.tasks.calculate_wrapper.wrap_calc_socket", "vibes.k_grid.converge_kgrid.converge_kgrid", "vibes.fireworks.tasks.calculate_wrapper.wrap_calculate", "vibes.fireworks.tasks.md.run" ]
[fireworks.workdir]
remote = "test_run/"
local = "test_run/"
[fireworks.remote]
host = ["remote.host.path"]
config_dir = ["/path/to/remote/home/.fireworks/"]
launch_dir = "."
[fireworks.remote.authorization]
user = remote_username
password = null
[fireworks.remote.launch]
njobs_queue = 0
njobs_block = 500
reserve = True
nlaunches = 0
sleep_time = 60
Sections#
[fireworks]
#
General parameters for the FireWorks workflows
name
#
str
: The name that will be perpended the workflow to better organize the LaunchPad
config_dir
#
str
: Directory where FireWorks configuration file are located (Default set in .fireworksrc
file)
tasks2queue
#
list(str)
: List of functions to send to the queue (Default set in .fireworksrc
file)
[fireworks.workdir]
#
These are used to define the base working directory on remote and local machines
local
#
str
: Base working directory on your local machine
remote
#
str
: Base working directory on a remote directory (Default is fireworks.workdir.local
)
[fireworks.remote]
#
Parameters for remote FireWorks workers (Default defined in .fireworksrc
)
host
#
list(str)
: List of remote hosts to send jobs to (Default defined in .fireworksrc
)
config_dir
#
list(str)
: List of remote FireWorks configuration directories (Default defined in .fireworksrc
)
launch_dir
#
str
: Default launch directory on the remote host (Default defined in .fireworksrc
)
[fireworks.remote.authorization]
#
Parameters for authentication remote FireWorks workers (Default defined in .fireworksrc
)
user
#
str
: remote host username (Default defined in .fireworksrc
)
password
#
str
: remote host password (not recommended) (Default defined in .fireworksrc
)
[fireworks.remote.launch]
#
Parameters for launching jobs on FireWorks workers (Default defined in .fireworksrc
)
njobs_queue
#
int
: number of jobs to have on the queue at any given time (0 no limit) (Default defined in .fireworksrc
)
njobs_block
#
int
: number of launches to have in a single FireWorks block directory (Default defined in .fireworksrc
)
reserve
#
bool
: If True run FireWorks in reservation mode (Default defined in .fireworksrc
)
nlaunches
#
int
: Maximum number of jobs to launch at any given (0 no limit) (Default defined in .fireworksrc
)
sleep_time
#
float
: Time to sleep in seconds between checking for jobs to run (Default defined in .fireworksrc
)