def test_makebatch_prod():
settings = default_globals()
this_thread = atesa.spawnthread('fakethread',
thread_type='prod',
suffix='1',
settings=settings)
atesa.makebatch(this_thread, settings=settings)
assert my_file_cmp(settings.working_directory + '/fakethread_1_fwd.slurm',
settings.working_directory + '/test_fwd.slurm')
assert my_file_cmp(settings.working_directory + '/fakethread_1_bwd.slurm',
settings.working_directory + '/test_bwd.slurm')
os.remove(settings.working_directory + '/fakethread_1_fwd.slurm')
os.remove(settings.working_directory + '/fakethread_1_bwd.slurm')
os.remove(settings.logfile)
def test_spawnthread_bare():
settings = default_globals()
this_thread = atesa.spawnthread('fakethread',
thread_type='init',
suffix='1',
settings=settings)
assert this_thread.basename == 'fakethread'
assert this_thread.suffix == '1'
assert this_thread.name == 'fakethread_1'
assert this_thread.type == 'init'
assert this_thread.start_name == 'fakethread'
assert this_thread.prmtop == 'test.prmtop'
assert this_thread.last_valid == '0'
return this_thread
def test_makebatch_ca():
settings = default_globals()
settings.n_shots = 2
settings.committor_analysis = [10, 0.5, 0.1, 1, 10, 'test']
this_thread = atesa.spawnthread('fakethread',
thread_type='committor_analysis',
suffix='1',
settings=settings)
atesa.makebatch(this_thread, settings=settings)
assert my_file_cmp(settings.working_directory + '/fakethread_ca_0.slurm',
settings.working_directory + '/test_ca_0.slurm')
assert my_file_cmp(settings.working_directory + '/fakethread_ca_1.slurm',
settings.working_directory + '/test_ca_1.slurm')
os.remove(settings.working_directory + '/fakethread_ca_0.slurm')
os.remove(settings.working_directory + '/fakethread_ca_1.slurm')
os.remove(settings.logfile)
def test_spawnthread_eps():
# Doesn't test basic spawnthread functions (test_spawnthread_bare() does); this tests EPS functionality
# Spawnthread will call atesa.candidatevalues() to assemble CV values, so I need to give it real files to work with
settings = test_initialize_eps()
this_thread = atesa.spawnthread('eps.rst7',
thread_type='init',
suffix='1',
settings=settings)
assert float('%.3f' % (this_thread.rc_min)) == 0.7
assert float('%.3f' % (this_thread.rc_max)) == 1.3
assert this_thread.eps_bwd + this_thread.eps_fwd == settings.eps_settings[
1] - 1 # -1 to account for start bead
for i in range(settings.k_beads - 1):
os.remove(settings.working_directory + '/eps' + str(i + 1) + '.in')
os.remove(settings.logfile)
return this_thread
def test_makebatch_init():
# This test (and the other makebatch tests) function as follows:
# Assemble spoofed **kwargs input to direct makebatch behavior
# Call makebatch with spoofed input
# Compare produced batch file to correct one in test directory w/ assert
# Delete new file to clean up
settings = default_globals()
this_thread = atesa.spawnthread('fakethread',
thread_type='init',
suffix='1',
settings=settings)
test_file = atesa.makebatch(this_thread, settings=settings)
assert my_file_cmp(
settings.working_directory + '/' + test_file,
settings.working_directory + '/test_init.slurm'
) # todo: this (and other filecmp's) rely on being localized on my particular filesystem... possible workaround?
os.remove(test_file)
os.remove(settings.logfile)