def runtests(tests, args):
for t in tests:
tid = test.id(t)
if not tid:
continue
try:
targs = list(args)
if test.run(t, tid, targs):
print("OK : "+test.info(t)+" ["+tid+"]");
else:
print("FAIL : "+test.info(t)+" ["+tid+"]");
except:
print("EXCEPTION while running test with ID: "+tid);
raise
return 1
return 0
def sys(self, testdotout):
'''
Gather thermodynamic data from the out file.
inputs:
self = The object reference
testdotout = The name of the out file
'''
try:
self.file_dep
except Exception:
message = 'Need to specify input file first.'
raise ValueError(message)
file_system = os.path.join(self.path, testdotout) # Output file
self.file_system = file_system
# Thermodynamic data from test.out file
self.dfsys = test.info(file_system)
self.dfsys['time'] = self.dfsys['Step'] * self.timestep
# Use data at and after start of cooling
condition = self.dfsys['Step'] >= self.hold1
dfcool = self.dfsys[condition]
return dfcool
def main():
# Parse arguments
if len(sys.argv) < 2:
print_help()
return 1
action = sys.argv[1]
if action == "help":
if len(sys.argv) > 2:
print_help(sys.argv[2])
else:
print_help()
return 0
elif action == "list":
for t in test.all_tests():
print(t+" - "+test.info(t))
elif action == "run":
args = []
tests = [sys.argv[2]]
if len(sys.argv) > 3:
args = sys.argv[3:]
return runtests(tests, args)
elif action == "all":
args = []
tests = test.all_tests()
if len(sys.argv) > 2:
args = sys.argv[2:]
return runtests(tests, args)
elif action == "clear":
test.cleanup()
if len(sys.argv) > 2 and sys.argv[2] == "--cache":
cache.clear()
else:
print("Unkown command "+action)
return 1
return 0
def __init__(self, path):
'''
Load all data needed from a job for analysis.
'''
# The location of the job
self.path = path
# Save path for plots
self.plotpath = os.path.join(self.path, 'analysis_plots')
print('Analysis for: ' + path)
# The name of important files for each job
trajdotlammpstrj = 'traj.lammpstrj'
testdotout = 'test.out'
depdotin = 'dep.in'
# The name of saving directories
self.datadirname = 'analysis_data'
self.plotdirname = 'analysis_plots'
# Location of files
file_system = os.path.join(path, testdotout) # Output file
file_trajs = os.path.join(path, trajdotlammpstrj) # Trajectories
file_dep = os.path.join(path, depdotin) # Input file
# Important paramters from the input file
depparams = dep.info(file_dep)
# Information from traj.lammpstrj file
self.dftraj, counts = traj.info(file_trajs)
# Thermodynamic data from test.out file
self.dfsys = test.info(file_system)
self.timestep = depparams['timestep']
self.hold1 = depparams['hold1']
self.hold2 = depparams['hold2']
self.hold3 = depparams['hold3']
self.increment = depparams['increment']
self.iterations = depparams['iterations']
self.deltatemp = depparams['deltatemp']
self.elements = depparams['elements']
# Add the times for each dataframe
self.dfsys['time'] = self.dfsys['Step'] * self.timestep
self.dftraj['time'] = self.dftraj['Step'] * self.timestep
# Element counts from actual element
self.natoms = 0 # Count the total number of atoms
elements = {}
for key, count in counts.items():
self.natoms += count
element = mg.Element(self.elements[key])
atomicradii = element.atomic_radius # in Am
atomicvol = volume_sphere(atomicradii) # in Am^3
elements[self.elements[key]] = {
'counts': count,
'radius': atomicradii,
'volume': atomicvol,
}
dfelprops = pd.DataFrame(elements).T
self.dfelprops = dfelprops # The properties of elements
self.calculations = ['system', 'box'] # The calculations done
#!/usr/bin/env python # -*- coding: UTF-8 -*- from test import info import test info(test) info(test, 12) info(test, collapse=0) info(spacing=15, object=test)
from test import info import __builtin__ info(__builtin__, 20)
from multiprocessing import Process
import test as t
import os
def info(title):
print(title)
print("module name : ", __name__)
print("parent process : ", os.getppid())
print("process id : ", os.getpid())
def f(name):
info("function f")
print("hello", name)
if __name__ == "__main__":
t.info("main line")
for i in range(0, 2):
p = Process(target = t.f, args = ("bob", ))
p.start()
p.join()
#!/usr/bin/env python # -*- coding: UTF-8 -*- from test import info li = [] info(li)
