def fwdict(fwid):
import fireworks
lpad = fireworks.LaunchPad(host='suncatls2.slac.stanford.edu',
name='krisbrown',
username='******',
password='******')
return lpad.get_fw_dict_by_id(fwid)
def __init__(self, host, username=None, name=None, password=None):
"""Initialize a fireworks instance."""
if username is None or name is None or password is None:
username, name, password = netrc().authenticators(host)
if username is None:
raise ValueError('username, name, and password required.')
launchpad = fireworks.LaunchPad(host=host,
name=name,
username=username,
password=password)
self.launchpad = launchpad
def get_lpad(spec=None):
"""Get a LaunchPad
Parameters
----------
spec : dict, optional
options for launchpad
Returns
-------
lpad : fw.LaunchPad
"""
if spec:
lpad_spec = read_lpad_spec(spec)
else:
lpad_spec = dict()
return fw.LaunchPad(**lpad_spec)
def launchpad():
"""Returns a function that runs a Firework or Workflow"""
lp = fw.LaunchPad(
# TODO: Make this work via env variables for portability
#host='ds013216.mlab.com',
#name='wftests',
#port=13216,
#username='******',
#password='******',
)
#lp.reset('', require_password=False)
def do_launch(thingy):
"""wf - firework or Workflow"""
id_map = lp.add_wf(thingy)
# id_map is dict of {old: new ids}
fw_ids = list(id_map.values())
num_ran = 0
# run all fireworks from the Workflow we just added
while True:
result = lp.fireworks.find_one(
{
'fw_id': {
'$in': fw_ids
},
'state': 'READY'
},
projection={'fw_id': True})
if result is not None:
launch_rocket(lp, fw_id=result['fw_id'])
num_ran += 1
else:
break
if num_ran < len(fw_ids):
raise ValueError("Added workflow didn't complete")
return
return do_launch
#External Modules
import subprocess,re,sys,os,json,pickle,sys,datetime,ase,ase.db,glob,sqlite3,ast,fireworks,prettytable,pymatgen,copy
import numpy as np
import ase.thermochemistry as asethermo
import pymatgen.symmetry.analyzer as psa
import pymatgen.io.ase as pmgase
import ase.visualize as viz
# Internal Modules
import data_solids_wPBE,constraint,jobs,misc,readJobs
import dbase as db
from printParse import *
# Constant Terms
nELEM = len(ase.data.chemical_symbols)
toAtomicNum = {symb:num for symb,num in zip(ase.data.chemical_symbols,range(nELEM))}
lpad = fireworks.LaunchPad(host='suncatls2.slac.stanford.edu',name='krisbrown',username='******',password='******')
#
class Detail(object):
def __init__(self,colname,datatype,rank,none,inputcols,func,axislabel=None,derivConv=None):
if axislabel is None: axislabel = colname # Default axis label
self.colname = colname # column name in database
self.datatype = datatype # SQLITE datatype
self.rank = rank # order in which columns should be calculated
self.none = none # Boolean: skip calculation if any arguments are none
self.inputcols = inputcols # Dependencies on other columns
self.func = func # Function applied to input columns to get result
self.axislabel = axislabel # For plotting
self.derivConv = derivConv # Dictionary with convergence criteria (only for plotting)
def __str__(self): return self.colname
NGENS = 10
def generate_initial(ncandidates, boundaries):
pop = []
for _ in range(ncandidates):
dude = []
for lo, hi in boundaries:
dude.append(random.uniform(lo, hi))
pop.append(tuple(dude))
return pop
if __name__ == '__main__':
lp = fw.LaunchPad()
wf = gcwf.make_genetics.make_genetic_workflow(
ngens=NGENS,
ncandidates=POPSIZE,
template='input',
initial_pop=generate_initial(POPSIZE, BOUNDS),
conditions=CONDITIONS,
ff_updater=updater,
bounds=BOUNDS,
wf_name='GAargon',
)
lp.add_wf(wf)