def test_execution_get_dftbp(self):
"""Can we execute the declared get_dftbp_* tasks?"""
taskdict = {}
update_taskdict(taskdict,
[['skpar.core.taskdict', ['get', 'sub', 'run']]])
update_taskdict(
taskdict, [['skpar.dftbutils', ['get_bs', 'get_meff', 'get_Ek']]])
userinp = yaml.load(self.yamlin)
tasklist = get_tasklist(userinp['tasks'])
tasks = initialise_tasks(tasklist, taskdict)
#
database = Database()
env = {
'workroot': '.',
}
for task in tasks:
print(task)
task(env, database)
# 'Si.bs' should be added through the task execution
db = database.get('Si.bs')
self.assertAlmostEqual(db['Egap'], 1.129, places=3)
self.assertAlmostEqual(db['Ef'], -3.0621, places=4)
self.assertAlmostEqual(db['me_GX'], 0.935, places=3)
self.assertAlmostEqual(db['mh_GK'], -1.891, places=3)
self.assertAlmostEqual(db['Ec_L_0'], 0.4, places=3)
self.assertAlmostEqual(db['Ec_G_0'], 1.6156, places=3)
self.assertAlmostEqual(db['Ec_X_0'], 0.2025, places=3)
self.assertAlmostEqual(db['Ec_U_0'], 0.6915, places=3)
self.assertAlmostEqual(db['Ec_K_0'], 0.6915, places=3)
def test_simple(self):
"""Can we parse task declarations successfully"""
jsondata = """ {
"tasks": [
{"sub": [["./tmp/template.parameters.dat"]]} ,
{"run": ["cp parameters.dat value.dat", "./tmp"]} ,
{"get": ["value", "tmp/value.dat", "model"]}
]
}
"""
yamldata = """
tasks:
- sub: [[./tmp/template.parameters.dat]]
- run: ["cp parameters.dat value.dat", ./tmp]
- get: [value, tmp/value.dat, model]
"""
taskdict = {}
update_taskdict(taskdict,
[['skpar.core.taskdict', ['get', 'sub', 'run']]])
yamldata = yaml.load(yamldata)
# print('yaml data')
# pprint(yamldata)
jsondata = json.loads(jsondata)
# print('json data')
# pprint(jsondata)
# self.assertTrue(jsondata == yamldata) # fails for whatever reason
tasklist = []
userinp = yamldata
tasklist = get_tasklist(userinp['tasks'])
tasks = initialise_tasks(tasklist, taskdict)
#
var = 10
database = Database()
par = Parameter('p0', value=var)
workroot = './'
coreargs = {
'workroot': workroot,
'parametervalues': [par.value],
'parameternames': [par.name]
}
try:
shutil.rmtree('./tmp')
except FileNotFoundError:
pass
os.makedirs('./tmp')
with open('./tmp/template.parameters.dat', 'w') as template:
template.writelines("%(p0)f\n")
# with open('./tmp/template.parameters.dat', 'r') as template:
# tmplstr = template.readlines()
# print(tmplstr)
LOGGER.info('Executing tasks')
for task in tasks:
# LOGGER.info(task)
task(coreargs, database)
self.assertEqual(np.atleast_1d(var),
database.get('model', {}).get('value'))
shutil.rmtree('./tmp')
def test_update_taskdict_string(self):
"""Check we can update taskdict from user module"""
tag = 'skpar.core.taskdict'
taskdict = {}
update_taskdict(taskdict, tag)
self.assertEqual(len(coretd), len(taskdict))
for key, val in coretd.items():
self.assertTrue('.'.join([tag, key]) in taskdict)
self.assertEqual(val, taskdict[tag + '.' + key])
def test_parse_tasks_core(self):
"""Can we read tasks well and initialise correctly?"""
taskdict = {}
update_taskdict(taskdict,
[['skpar.core.taskdict', ['sub', 'get', 'run']]])
skparin = 'example-tasks.yaml'
userinp = get_input(skparin)
tasklist = get_tasklist(userinp['tasks'])
for i, task in enumerate(tasklist):
LOGGER.info('task %i : %s', i, task)
tasks = initialise_tasks(tasklist, taskdict, report=True)
self.assertEqual(len(tasks), 6)
def test_update_taskdict_alias(self):
"""Check we can update taskdict from user module with alias"""
yamlinput = """
usermodules:
- [skpar.dftbutils, dftb]
"""
userinp = yaml.load(yamlinput)['usermodules']
taskdict = {}
update_taskdict(taskdict, userinp)
tag = 'dftb'
self.assertEqual(len(dftbtd), len(taskdict))
for key, val in dftbtd.items():
self.assertTrue('.'.join([tag, key]) in taskdict)
self.assertEqual(val, taskdict[tag + '.' + key])
def test_update_taskdict(self):
"""Check we can update taskdict from user module"""
yamlinput = """
usermodules:
- skpar.core.taskdict
"""
userinp = yaml.load(yamlinput)['usermodules']
taskdict = {}
update_taskdict(taskdict, userinp)
tag = 'skpar.core.taskdict'
self.assertEqual(len(coretd), len(taskdict))
for key, val in coretd.items():
self.assertTrue('.'.join([tag, key]) in taskdict)
self.assertEqual(val, taskdict[tag + '.' + key])
def test_update_taskdict_multiple(self):
"""Check we can update taskdict from multiple modules"""
yamlinput = """
usermodules:
- [skpar.core.taskdict, [set, get, run, plot]]
- [skpar.dftbutils, [get_bs]]
"""
userinp = yaml.load(yamlinput)['usermodules']
taskdict = {}
update_taskdict(taskdict, userinp)
self.assertEqual(len(taskdict), 5)
for key in ['set', 'get', 'run', 'plot']:
self.assertTrue(key in taskdict)
self.assertEqual(coretd[key], taskdict[key])
for key in ['get_bs']:
self.assertTrue(key in taskdict)
self.assertEqual(dftbtd[key], taskdict[key])
def test_parsetask(self):
"""Can we parse task declarations successfully"""
taskdict = {}
update_taskdict(taskdict, [['skpar.core.taskdict', ['set', 'run']]])
update_taskdict(taskdict,
[['skpar.dftbutils', ['get_meff', 'get_data']]])
userinp = yaml.load(self.yamldata)['tasks']
tasklist = []
tasklist = get_tasklist(userinp)
tasks = initialise_tasks(tasklist, taskdict)
#
tasknames = ['set', 'run', 'get_data', 'get_meff']
self.assertListEqual([task.name for task in tasks], tasknames)
#
functions = [
coretd.substitute_parameters, coretd.execute,
dftbtd.get_dftbp_data, dftbtd.get_effmasses
]
self.assertListEqual([task.func for task in tasks], functions)
def test_twopartemplates(self):
"""Can we parse task declarations successfully"""
yamldata = """
tasks:
- sub: [[./tmp/template.par1.dat, ./tmp/template.par2.dat]]
- run: ['bash run.sh', ./tmp]
- get: [value, tmp/values.dat, model]
"""
taskdict = {}
update_taskdict(taskdict,
[['skpar.core.taskdict', ['get', 'sub', 'run']]])
yamldata = yaml.load(yamldata)['tasks']
tasklist = []
tasklist = get_tasklist(yamldata)
tasks = initialise_tasks(tasklist, taskdict)
#
var1 = 10
var2 = 20
database = Database()
params = [Parameter('p0', value=var1), Parameter('p1', value=var2)]
workroot = './'
coreargs = {
'parametervalues': [p.value for p in params],
'parameternames': [p.name for p in params]
}
try:
shutil.rmtree('./tmp')
except FileNotFoundError:
pass
os.makedirs('./tmp')
with open('./tmp/template.par1.dat', 'w') as template:
template.writelines("%(p0)f\n")
with open('./tmp/template.par2.dat', 'w') as template:
template.writelines("%(p1)f\n")
with open('./tmp/run.sh', 'w') as template:
template.writelines('cat par*.dat > values.dat\n')
for task in tasks:
LOGGER.info(task)
task(coreargs, database)
self.assertListEqual([var1, var2],
list(database.get('model', {}).get('value')))
shutil.rmtree('./tmp')
def test_update_taskdict_explicit(self):
"""Check we can update taskdict from user module with explicit tasks"""
yamlinput = """
usermodules:
- [skpar.core.taskdict, [set, get, run, plot]]
"""
taskdict = {}
userinp = yaml.load(yamlinput)['usermodules']
update_taskdict(taskdict, userinp)
self.assertEqual(4, len(taskdict))
for key in ['set', 'get', 'run', 'plot']:
self.assertTrue(key in taskdict)
self.assertEqual(coretd[key], taskdict[key])
# check failing with missing task
yamlinput = """
usermodules:
- [skpar.core.taskdict, [set, mambo]]
"""
taskdict = {}
userinp = yaml.load(yamlinput)['usermodules']
self.assertRaises(KeyError, update_taskdict, taskdict, userinp)
def parse_input(filename, verbose=True):
"""Parse input filename and return the setup
"""
userinp = get_input(filename)
#
# CONFIG
configinp = userinp.get('config', None)
config = get_config(configinp, report=True)
#
# OPTIMISATION
optinp = userinp.get('optimisation', None)
optimisation = get_optargs(optinp)
#
# TASKS
taskdict = {}
usermodulesinp = userinp.get('usermodules', None)
# Note the statement below emulates a yaml-like input which delivers
# a list of [module, [list of functions]] items.
update_taskdict(
taskdict,
[[coretd.__name__, list(coretd.TASKDICT.keys())]])
# Import user tasks after the core ones, to allow potential
# replacement of `taskdict` entries with user-defined functions
if usermodulesinp:
update_taskdict(taskdict, usermodulesinp)
#
taskinp = userinp.get('tasks', None)
tasklist = get_tasklist(taskinp)
check_taskdict(tasklist, taskdict)
# do trial initialisation in order to report what and how's been parsed
# no assignment means we discard the tasks list here
initialise_tasks(tasklist, taskdict, report=True)
#
# OBJECTIVES
objectivesinp = userinp.get('objectives', None)
objectives = set_objectives(objectivesinp, verbose=verbose)
#
return taskdict, tasklist, objectives, optimisation, config
