def DataFrameFromBundle(bundle):
"""Generates a DataFrame from a datreant bundle."""
df = pd.DataFrame(
columns=["module", "nodes", "ns/day", "run time [min]", "gpu", "host", "ncores"]
)
for i, sim in enumerate(bundle):
# older versions wrote a version category. This ensures backwards compatibility
if "module" in sim.categories:
module = sim.categories["module"]
else:
module = sim.categories["version"]
# call the engine specific analysis functions
engine = detect_md_engine(module)
df.loc[i] = utils.analyze_run(engine=engine, sim=sim)
if df.empty:
console.error("There is no data for the given path.")
# Sort values by `nodes`
df = df.sort_values(
["host", "module", "run time [min]", "gpu", "nodes"]
).reset_index(drop=True)
return df
def test_analyze_run(sim):
res = utils.analyze_run(namd, sim)
assert res[0] == "namd/11" # version
assert res[1] == 42 # nodes
assert np.isnan(res[2]) # ns_day
assert res[3] == 0 # time
assert not res[4] # gpu
assert res[5] == "draco" # host
assert np.isnan(res[6]) # ncores
def test_analyze_run_backward_compatibility(sim_old):
res = utils.analyze_run(gromacs, sim_old)
assert res[0] == "5.1.4" # version
assert res[1] == 42 # nodes
assert np.isnan(res[2]) # ns_day
assert res[3] == 0 # time
assert not res[4] # gpu
assert res[5] == "draco" # host
assert np.isnan(res[6]) # ncores