def load_config(config, name="base"):
"""
Load a LaunchPad, FWorker of QueueAdapter from the configuration files.
Args:
config (str): Type of configuration file to load. Either "launchpad", "fworker"
or "qadapter".
name (str): Name of the configuration. Defaults to "base".
Returns:
Either a LaunchPad, FWorker or QueuAdapter, depending on the "config" argument.
"""
try:
if config == "launchpad":
return LaunchPad.from_file(
os.path.join(os.path.expanduser("~"), ".workflow_config",
"launchpad", name + "_launchpad.yaml"))
if config == "fworker":
return FWorker.from_file(
os.path.join(os.path.expanduser("~"), ".workflow_config",
"fworker", name + "_fworker.yaml"))
if config == "qadapter":
return CommonAdapter.from_file(
os.path.join(os.path.expanduser("~"), ".workflow_config",
"fworker", name + "_qadapter.yaml"))
except FileNotFoundError:
raise FileNotFoundError(
"Did not find the corresponding configuration file in " +
os.path.join(os.path.expanduser("~"), ".workflow_config") +
". Use 'vsc config " + config + "' to set up the " + name +
" configuration for the " + config + ".")
def fworker(fireworker_file=None, fworker_name="base"):
"""
Script to set up the configuration of the fireworker.
Args:
fireworker_file (str): fworker.yaml file from which to configure the
fireworker.
fworker_name (str): Which fworker configuration to add the fireworker to.
Returns:
None
"""
if fireworker_file:
fireworker = FWorker.from_file(fireworker_file)
else:
name = input("Please provide the fireworker name: ")
vasp_cmd = input("Please provide the full vasp command: ")
fireworker = FWorker(name=name, env={"vasp_cmd": vasp_cmd})
# Make sure the fireworker has the required node categories.
if fireworker.category:
print(
"\nNote: The category in the fireworker file has been adjuster to "
"make sure that the jobs submitted on this fireworker only pick up "
"the Fireworks with the correct category setting, i.e. corresponding "
"to a number of nodes.\n")
fireworker.category = ["none", "1nodes"]
try:
os.makedirs(
os.path.join(os.path.expanduser("~"), ".workflow_config",
"fworker"))
except FileExistsError:
pass
config_fw_file = os.path.join(os.path.expanduser("~"), ".workflow_config",
"fworker", fworker_name + "_fworker.yaml")
fireworker.to_file(config_fw_file)
print("Fireworker file written to " + config_fw_file + "\n")
os.path.join(pseudo_dojo.dojotable_absdir("ONCVPSP-PBE-PDv0.4"),
'standard.djson'))
pseudo_path = pseudo_dojo.dojotable_absdir("ONCVPSP-PBE-PDv0.4")
# connection data of the output MongoDB database
# it can be the same database used for fireworks with other collections or a different one
db = DatabaseData(host='database_address',
port=27017,
collection='collection_name',
database='database_name',
username='******',
password='******')
# in case you are using multiple workers for the same fireworks db (i.e. different clusters or queues) it may be a good idea
# setting the worker explicitly. Here I just get the name
fworker = FWorker.from_file(
os.path.join(os.getenv("HOME"), ".fireworks", "my_fworker.yaml"))
# Get the structure from the Materials Project. mp-149 is silicon.
mp_id = 'mp-149'
structure = MPRester().get_structure_by_material_id(mp_id)
# check if the pseudo is available and just selects those that are needed for the specific structure
try:
pseudos = pseudo_table.get_pseudos_for_structure(structure)
except BaseException as e:
print("no pseudo")
exit(1)
# density of k-points per reciprocal atom. set to 1500 for phonons.
kppa = 1500
