def setup(self):
self.test_options = opt = {
"wavelength_min": 4165,
"wavelength_max": 4200,
"databank": "fetch", # not appropriate for these temperatures, but convenient for automatic testing
"Tgas": 300,
"Tvib": 1700,
"Trot": 1550,
"path_length": 0.1,
"mole_fraction": 0.5,
"molecule": "CO2",
"isotope": "1,2",
"wstep": 0.01,
"cutoff": 1e-25,
"use_cached": True,
"medium": "vacuum",
"optimization": "simple",
"export_lines": False,
"warnings": {
"MissingSelfBroadeningWarning": "ignore",
"NegativeEnergiesWarning": "ignore",
"HighTemperatureWarning": "ignore",
},
}
# Backward compatibility
# ----------------------
# Old version of RADIS do not necessary work with the latest parameters
# Fix it :
version = get_version(add_git_number=False)
if version < "0.9.26":
del self.test_options["optimization"]
# Also fix problems with cache files :
# First run to check there are no problems with Line database cache-files
# ... Note @dev : as of 0.9.26 encountering a cache file generated with a future version
# ... raises an error with no option to automatically regenerate the cache file
sf = SpectrumFactory(
**{
k: v
for (k, v) in opt.items()
if k
in [
"wavelength_min",
"wavelength_max",
"molecule",
"isotope",
"broadening_max_width",
"medium",
]
}
)
for attempt in range(15): # max number of failed cache files
try:
sf.fetch_databank()
except ValueError as err:
if "generated with a future version" in str(err):
# Get failing cache file :
fcache = re.search(
r"(?<=Cache file \().*(?=\) generated)", str(err)
)
if fcache is not None:
fcache = fcache.group()
printm(
"Backward compatibility : regenerating cache file",
fcache,
)
os.remove(fcache)
continue
raise
else:
break
def test_spec_generation(plot=True, verbose=2, warnings=True, *args, **kwargs):
""" Test spectrum generation
Can be used as a base to generate spectra in your codes
Non-regression test: compare with past version (see conditions below)
Compare results from a reference case to results calculated on 30/12/2017
This is not a validation case (30/12/2017 results are not a physically validated
case), but it makes sure results dont change over time
Conditions (30/12/2017)::
Physical Conditions
----------------------------------------
Tgas 300 K
Trot 300 K
Tvib 300 K
pressure 1.01325 bar
isotope 1,2
mole_fraction 1
molecule CO2
path_length 1 cm
wavelength_max 4400.0 nm
wavelength_min 4150.0 nm
wavenum_max 2409.6385542168673 cm-1
wavenum_min 2272.7272727272725 cm-1
Computation Parameters
----------------------------------------
Tref 296 K
broadening_max_width 10 cm-1
cutoff 1e-25 cm-1/(#.cm-2)
db_assumed_sorted True
db_use_cached True
dbformat cdsd
dbpath # USER-DEPENDANT: CDSD-HITEMP
fillmissinglevelswithzero False
levelsfmt cdsd
levelspath # USER-DEPENDANT: CDSD-4000
medium vacuum
parfuncfmt cdsd
parfuncpath # USER-DEPENDANT: CDSD-4000
rot_distribution boltzmann
self_absorption True
vib_distribution boltzmann
wavenum_max_calc 2414.6385542168673 cm-1
wavenum_min_calc 2267.7272727272725 cm-1
waveunit cm-1
wstep 0.01 cm-1
----------------------------------------
Notes
-----
Performance test. How long it tooks to calculate this Spectrum?
Test with cutoff 1e-25, broadening_max_width=10
- 0.9.15: >>> 33s
- 0.9.16*: (replaced groupby().apply() with iteration over indexes) >>> 32s
[but large impact expected on big files]
- 0.9.16*: (upgraded cache files to h5) >>> 25s
- 0.9.16*: (also added h5 cache file for levels) >>> 21s
- 0.9.16*: (with Whiting slit voigt function) >>> 5.8s
Test with cutoff 1e-27, broadening_max_width=50 :
("Spectrum calculated in ... ", including database loading time)
- 0.9.16*: (same code as last) >>> 12.5s including 7.6s of broadening
- 0.9.16**: (with pseudo_continuum_threshold=0.01) >>> 7.8s including 2.3s of broadening
- 0.9.18 (normal code, no pseudo continuum). >>> ?
- 0.9.21 (normal code) >>> 13.7s, including 8.7s of broadening
(with pseudo_continuum_threshold=0.01) >>> 4.3s, including 2.6s of broadening
- 0.9.21* >>> 14.0s (added the manual lineshape normalization instead of
Whitings's polynomial)
- 0.9.22 (normal code) >>> 11.3s (without energy level lookup, for eq. calculations)
(with pseudo_continuum_threshold=0.01) >>> 5.9s
- 0.9.23 (normal code) >>> 7.2s (added jit in Voigt broadening)
>>> 7.1s (chunksize = None) (and much faster for more lines)
(with pseudo_continuum_threshold=0.01) >>> 4.9s
RADIS:
- 0.9.19 (normal code) >>> 6.3 s
- 0.9.20 (normal code) >>> 6.3 s
(with pseudo_continuum_threshold=0.01) >>> ???
(with DLM) >>> 2.3 s
"""
if plot: # Make sure matplotlib is interactive so that test are not stuck in pytest
plt.ion()
from time import time
t0 = time()
if verbose:
printm(">>> _test_spec_generation")
# This is how you get a spectrum (see calc.py for front-end functions
# that do just that)
sf = SpectrumFactory(
wavelength_min=4150,
wavelength_max=4400,
parallel=False,
bplot=False,
cutoff=1e-27,
isotope="1,2",
db_use_cached=True,
broadening_max_width=50,
# chunksize='DLM',
# pseudo_continuum_threshold=0.01,
medium="vacuum",
verbose=verbose,
)
sf.warnings["MissingSelfBroadeningWarning"] = "ignore"
sf.warnings["NegativeEnergiesWarning"] = "ignore"
sf.load_databank(
"HITEMP-CO2-DUNHAM",
load_energies=False, # no need to load energies at equilibrium
)
s = sf.eq_spectrum(Tgas=300)
if verbose:
printm(
">>> _test_spec_generation: Spectrum calculated in {0:.2f}s".format(
time() - t0
)
)
if plot:
plt.figure(fig_prefix + "Reference spectrum CDSD-HITEMP (radiance)")
# Iunit is arbitrary. Use whatever makes sense
s.plot("radiance_noslit", Iunit="µW/cm2/sr/nm", nfig="same")
s.rescale_path_length(0.01)
# Here we get some extra informations:
if plot:
sf.plot_broadening(i=0) # show broadening of one line
plt.xlim((2267.20, 2268.30))
# Compare with harcoded results
# ... code previously used to export hardcoded results:
# ... and header contains all input conditions:
# np.savetxt('output.txt', np.vstack(s.get('abscoeff', wunit='nm')).T[::10])
# print(s)
# ................
from radis.test.utils import getTestFile
wref, Iref = np.loadtxt(getTestFile("CO2abscoeff_300K_4150_4400nm.txt")).T
match_reference = np.allclose(s.get("abscoeff", wunit="nm")[1][::10], Iref)
if not match_reference:
# give some more information before raising error
printm(
"Error: {0:.2f}%".format(
np.mean(abs(s.get("abscoeff", wunit="nm")[1][::10] / Iref - 1)) * 100
)
)
# Store the faulty spectrum
s.store(
"test_factory_failed_{0}.spec".format(radis.get_version()),
if_exists_then="replace",
)
# Plot comparison
if plot:
plt.figure(fig_prefix + "Reference spectrum (abscoeff)")
# , show_points=True) # show_points to have an
s.plot(
"abscoeff",
wunit="nm",
medium="air",
nfig="same",
lw=3,
label="RADIS, this version",
)
# idea of the resolution
plt.plot(wref, Iref, "or", ms=3, label="version NEQ 0.9.20 (12/05/18)")
plt.legend()
plt.title("All close: {0}".format(match_reference))
plt.tight_layout()
# Another example, at higher temperature.
# Removed because no test is associated with it and it takes time for
# nothing
# s2 = sf.non_eq_spectrum(Tvib=1000, Trot=300)
# if plot: s2.plot('abscoeff', wunit='nm')
if verbose:
printm(
"Spectrum calculation (no database loading) took {0:.1f}s\n".format(
s.conditions["calculation_time"]
)
)
printm("_test_spec_generation finished in {0:.1f}s\n".format(time() - t0))
assert match_reference
def setup(self):
self.test_options = opt = {
"wavenum_min": 2000,
"wavenum_max": 2250,
"molecule": "CO2",
"isotope": "1,2,3",
"verbose": 3,
"wstep": 0.01,
"cutoff": 0,
"chunksize": "auto",
"broadening_max_width": 10,
"path": [
r"D:\Dropbox\Data ECP\14_Databases\CDSD-HITEMP\cdsd_hitemp_07",
r"D:\Dropbox\Data ECP\14_Databases\CDSD-HITEMP\cdsd_hitemp_08",
r"D:\Dropbox\Data ECP\14_Databases\CDSD-HITEMP\cdsd_hitemp_09",
],
"use_cached": True,
"dbformat": "cdsd-hitemp",
}
# Chunksize : number of lines to proceed at the same time (doestn apply if LDM)
if opt["chunksize"] == "auto":
opt["chunksize"] = digits(
virtual_memory().available
/ sys.getsizeof(
_generate_broadening_range(
opt["wstep"], opt["broadening_max_width"]
)
),
n=1,
)
printm("chunksize auto : ", opt["chunksize"])
# Backward compatibility
# ----------------------
# Old version of RADIS do not necessary work with the latest parameters
# Fix it :
version = get_version(add_git_number=False)
if version < "0.9.21":
opt["dbformat"] = "cdsd"
# Also fix problems with cache files :
# First run to check there are no problems with Line database cache-files
# ... Note @dev : as of 0.9.26 encountering a cache file generated with a future version
# ... raises an error with no option to automatically regenerate the cache file
sf = SpectrumFactory(
**{
k: opt[k]
for k in [
"wavenum_min",
"wavenum_max",
"molecule",
"isotope",
"wstep",
"cutoff",
"verbose",
]
}
)
for attempt in range(15): # max number of failed cache files
try:
sf.load_databank(
path=opt["path"],
format=opt["dbformat"],
parfuncfmt="hapi",
levelsfmt="radis",
)
except ValueError as err:
if "generated with a future version" in str(err):
# Get failing cache file :
fcache = re.search(
r"(?<=Cache file \().*(?=\) generated)", str(err)
)
if fcache is not None:
fcache = fcache.group()
printm(
"Backward compatibility : regenerating cache file",
fcache,
)
os.remove(fcache)
continue
raise
else:
break