def test_we(datadir_factory, printer):
datadir = datadir_factory.mkdatadir(f'../_examples/{EXAMPLE}')
with chdir(datadir):
with check:
printer("running CPU-NoResampler")
run([
'python', 'source/we.py', '2', '2', '10', '1', 'CPU',
'NoResampler'
], )
printer("running CPU-REVOResampler")
with check:
print("CPU-REVOResampler")
run([
'python', 'source/we.py', '2', '2', '10', '1', 'CPU',
'REVOResampler'
], )
printer("running CPU-WExploreResampler")
with check:
print("CPU_WExploreResampler")
run([
'python', 'source/we.py', '2', '2', '10', '1', 'CPU',
'WExploreResampler'
], )
def test_scripts(datadir_factory, printer):
datadir = datadir_factory.mkdatadir(f'../_examples/{EXAMPLE}')
with chdir(datadir):
run(['python', 'source/make_orchestrator.py', '1', '10', '10', '3'], )
def test_chdir_goes_away(workspace):
os.chdir(workspace.workspace)
workspace.teardown()
bindir = os.path.realpath('/bin')
with cmdline.chdir(bindir):
assert os.getcwd() == bindir
assert os.getcwd() == '/'
def test_sim_maker_run(datadir_factory, printer):
example = "Lennard_Jones_Pair"
datadir = datadir_factory.mkdatadir(f'../_examples/{example}')
with chdir(datadir):
run(['python',
'source/sim_maker_run.py',
'2', '100', '10', '1', 'Reference', 'NoResampler'],
)
run(['python',
'source/sim_maker_run.py',
'2', '100', '10', '1', 'Reference', 'WExploreResampler'],
)
run(['python',
'source/sim_maker_run.py',
'2', '100', '10', '1', 'Reference', 'REVOResampler'],
)
run(['python',
'source/sim_maker_run.py',
'2', '100', '10', '1', 'CPU', 'NoResampler'],
)
run(['python',
'source/sim_maker_run.py',
'2', '100', '10', '1', 'CPU', 'WExploreResampler'],
)
run(['python',
'source/sim_maker_run.py',
'2', '100', '10', '1', 'CPU', 'REVOResampler'],
)
def test_runs(datadir_factory, printer):
datadir = datadir_factory.mkdatadir(f'../_examples/{EXAMPLE}')
with chdir(datadir):
run([
'bash',
'_tangle_source/run0.bash',
], )
def test_readme(datadir_factory):
datadir = Path(datadir_factory.mkdatadir('../_tangled_docs/README'))
with chdir(datadir):
out = run([
'bash',
'check_installation.bash',
], )
def test_scripts(datadir_factory, printer):
datadir = datadir_factory.mkdatadir(f'../_examples/{EXAMPLE}')
with chdir(datadir):
run(['python', 'source/rw_conventional.py', '1', '10', '10', '3'], )
run(['python', 'source/rw_revo.py', '1', '10', '10', '3'], )
run(['python', 'source/rw_wexplore.py', '1', '10', '10', '3'], )
def test_trivial_run(datadir_factory, printer):
example = "Lennard_Jones_Pair"
datadir = datadir_factory.mkdatadir(f'../_examples/{example}')
with chdir(datadir):
run(['python',
'source/trivial_run.py',
],
)
def test_reference(datadir_factory):
datadir = Path(
datadir_factory.mkdatadir('../_tangled_docs/info/reference'))
with chdir(datadir):
out = run([
'python',
'decision_fields_0.py',
], )
out = run([
'python',
'record_fields_0.py',
], )
def test_quick_start(datadir_factory):
datadir = Path(
datadir_factory.mkdatadir('../_tangled_docs/info/quick_start'))
with chdir(datadir):
out = run([
'bash',
'test_drive.bash',
], )
out = run([
'python',
'noresampler_example.py',
], )
out = run([
'bash',
'noresampler_example.bash',
], )
def test_tutorial(datadir_factory, printer):
tutorial = "data_analysis"
datadir = datadir_factory.mkdatadir(f'../_tutorials/{tutorial}')
assert (datadir / "README.ipynb").is_file()
assert (datadir / "input").is_dir()
with chdir(datadir):
run([
'python',
'_tangle_source/README.py',
], )
assert (datadir / '_output/results_run1.wepy.h5').exists()
assert (datadir / '_output/results_run2.wepy.h5').exists()
assert (datadir / '_output/results_run3.wepy.h5').exists()
assert (datadir / '_output/lj-pair.pdb').exists()
assert (datadir / '_output/lj-pair_walker_lineage').exists()
def test_chdir():
here = os.getcwd()
bindir = os.path.realpath('/bin')
with cmdline.chdir(bindir):
assert os.getcwd() == bindir
assert os.getcwd() == here
def test_run0(datadir_factory, printer):
tutorial = "extended_test_drive"
datadir = datadir_factory.mkdatadir(f'../_tutorials/{tutorial}')
with chdir(datadir):
# check that the help message runs
run([
'bash',
'_tangle_source/run-help.bash',
], )
# default Run with WExplore
run0_out = run([
'bash',
'_tangle_source/run0.bash',
], )
with check:
assert (
datadir /
'_tangle_source/expected_run0_ls.txt').read_text() == run0_out
assert (datadir / '_output/run0/root.wepy.h5').exists()
assert (datadir / '_output/run0/root.dash.org').exists()
assert (datadir / '_output/run0/root.init_top.pdb').exists()
assert (datadir / '_output/run0/root.walkers.dcd').exists()
# REVO run
run([
'bash',
'_tangle_source/revo_run.bash',
], )
assert (datadir / '_output/revo_run/root.wepy.h5').exists()
assert (datadir / '_output/revo_run/root.dash.org').exists()
assert (datadir / '_output/revo_run/root.init_top.pdb').exists()
assert (datadir / '_output/revo_run/root.walkers.dcd').exists()
# No run
run([
'bash',
'_tangle_source/no_run.bash',
], )
assert (datadir / '_output/no_run/root.wepy.h5').exists()
assert (datadir / '_output/no_run/root.dash.org').exists()
assert (datadir / '_output/no_run/root.init_top.pdb').exists()
assert (datadir / '_output/no_run/root.walkers.dcd').exists()
## analysis
# part 0
analysis0_out = run([
'python',
'_tangle_source/analysis0.py',
], )
assert (datadir / '_output/run0/traj0.dcd').exists()
assert (datadir / "_output/run0/last_cycle.dcd").exists()
with check:
assert (datadir / '_tangle_source/test_analysis_0.txt').read_text() == \
analysis0_out.strip()
def test_chdir():
here = os.getcwd()
with cmdline.chdir('/bin'):
assert os.getcwd() == '/bin'
assert os.getcwd() == here
def test_we_analysis(datadir_factory, printer):
example = "Lennard_Jones_Pair"
datadir = datadir_factory.mkdatadir(f'../_examples/{example}')
printer("Testing from inside test_we_analysis")
with chdir(datadir):
printer(f"Datadir: {datadir}")
printer(f"Current dir: {os.getcwd()}")
out = run([
"python",
"source/we.py",
"10", '100', "10"])
printer(out)
assert (datadir / "_output/we/results.wepy.h5").is_file()
assert (datadir / "_output/we/wepy.dash.org").is_file()
out = run([
"python",
"source/compute_distance_observable.py",
])
printer(out)
out = run([
"python",
"source/state_network.py",
])
printer(out)
assert (datadir / "_output/state.dcd").is_file()
assert (datadir / "_output/random_macrostates.csn.gexf").is_file()
### Tangled sources
out = run([
"python",
"_tangle_source/inspect_observable.py",
])
printer(out)
out = run([
"bash",
"./_tangle_source/run0.bash",
]
)
printer(out)
out = run([
"bash",
"./_tangle_source/run1.bash",
]
)