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added check test cases
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@sigrimm
sigrimm committed Apr 28, 2020
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6 changes: 6 additions & 0 deletions Kurucz2.py
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# This script downloads the Kurucz gfnew files and produces the binary and *.param files for HELIOS-K

# Download 0: no download from the Kurucz database
# Download 1: download full datafile and partition files
# Download 2: download only partition files


# Date: May 2019
# Author: Simon Grimm

Expand Down Expand Up @@ -204,6 +209,7 @@ def processLineList(i, j, Download, printA):
print(com)
os.system(com)

if(Download >= 1):
#download partition function

exists = os.path.isfile("partfn%.4d.dat" % el[0])
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6 changes: 5 additions & 1 deletion README.md
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Expand Up @@ -241,8 +241,12 @@ The needed files can be downloaded with the following comand:
python3 Kurucz2.py -D 1 -Z <z> -I <i>
```
where `<z>`is the atomic number and `<i>`the ionization state. z = -1 means to download all atoms, i = -1 means to download Z = 0, 1 and 2.
-D 1, means to download the file gfallwn08oct17.dat and all available partition function files.
-D 2, means to download only the partition function files.
-D 0, means no download from the Kurucz website.

The script will downlaod the file gfallwn08oct17.dat and all available partition function files. If the source file should be changed, the the script `Kurucz2.py` must be modified.
If the source file `gfallwn08oct17.dat` should be changed, then the script `Kurucz2.py` must be modified.
This script will also create the `.param`and the `.bin` file.

### Step 2 data path ###
Include the path of the directory, which contains the obtained binary files, the `.pf` partition function files and the `.param` file to the HELIOS-K `param.dat` file under `pathToData`.
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23 changes: 23 additions & 0 deletions check/README
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TestH001 Nist 2600
TestH001 Nist 2600 units 1
TestH003 Hit16 01
TestH004 Hit16 01 cutMode 1
TestH005 Hit16 01 cutMode 2
TestH006 Hit16 01 cut 0
TestH007 Nist 2600 cutMode 1
TestH008 Hit16 01 profile 2
TestH009 Hit16 01 profile 3
TestH010 Hit16 01 profile 4
TestH011 Hit16 01 Nnu per bin 300000
TestH012 Hit16 01 Nnu per bin 100 bins.dat file
TestH013 Hit16 01 3 bins storeSK 1
TestH014 Hit16 01 3 bins storeSK 2
TestH015 Hit16 01 3 bins storeSK 1 Resampling 1
TestH016 gfnew2600
TestH017 BT2

TestNIST001 nist_ELevels.py nist_partition.py nist_Lines.py nist_Lines2.py
TestKurucz001 Kurucu2.py
TestExomol001 exomol2.py get Exomol_species.dat file and compare BT2 entry with old file
TestExomol002 exomol.py, prepareExomol
TestHitran001 hitran
257 changes: 257 additions & 0 deletions check/TestExomol001/Exomol_species.dat
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255 changes: 255 additions & 0 deletions check/TestExomol001/Exomol_speciesOld.dat
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68 changes: 68 additions & 0 deletions check/TestExomol001/Exomol_xsec_species.dat
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H3_p 1H3_p xsec-MiZATeP 1H3_p__MiZATeP
CH4 12C-1H4 xsec-YT10to10 12C-1H4__YT10to10
NH3 14N-1H3 xsec-VUV-DTU 14N-1H3__VUV-DTU
NH3 14N-1H3 xsec-BYTe 14N-1H3__BYTe
HNO3 1H-14N-16O3 xsec-AIJS 1H-14N-16O3__AIJS
H2O2 1H2-16O2 xsec-APTY 1H2-16O2__APTY
H2CO 1H2-12C-16O xsec-VUV-DTU 1H2-12C-16O__VUV-DTU
H2CO 1H2-12C-16O xsec-AYTY 1H2-12C-16O__AYTY
SO3 32S-16O3 xsec-UYT2 32S-16O3__UYT2
SiH4 28Si-1H4 xsec-OY2T 28Si-1H4__OY2T
CH3Cl 12C-1H3-35Cl xsec-OYT 12C-1H3-35Cl__OYT
CH3Cl 12C-1H3-37Cl xsec-OYT 12C-1H3-37Cl__OYT
C2H4 12C2-1H4 xsec-VUV-DTU 12C2-1H4__VUV-DTU
C2H4 12C2-1H4 xsec-MaYTY 12C2-1H4__MaYTY
C2H2 12C2-1H2 xsec-aCeTY 12C2-1H2__aCeTY
P2H2 31P2-1H2 xsec-Trans 31P2-1H2__Trans
P2H2 31P2-1H-2H xsec-CiS 31P2-1H-2H__CiS
PH3 31P-1H3 xsec-SAlTY 31P-1H3__SAlTY
CH3 12C-1H3 xsec-AYYJ 12C-1H3__AYYJ
H2O 1H2-16O xsec-POKAZATEL 1H2-16O__POKAZATEL
H2O 1H2-16O xsec-VUV-DTU 1H2-16O__VUV-DTU
H2O 1H-2H-16O xsec-VTT 1H-2H-16O__VTT
CO2 12C-16O2 xsec-VUV-DTU 12C-16O2__VUV-DTU
CO2 12C-16O2 xsec-HITEMP2010 12C-16O2__HITEMP
SO2 32S-16O2 xsec-VUV-DTU 32S-16O2__VUV-DTU
SO2 32S-16O2 xsec-ExoAmes 32S-16O2__ExoAmes
HCN 1H-12C-14N xsec-Harris 1H-12C-14N__Harris
HCN 1H-13C-14N xsec-Larner 1H-13C-14N__Larner
H2S 1H2-32S xsec-AYT2 1H2-32S__AYT2
SiH2 28Si-1H2 xsec-CATS 28Si-1H2__CATS
SiO2 28Si-16O2 xsec-OYT3 28Si-16O2__OYT3
PN 31P-14N xsec-YYLT 31P-14N__YYLT
KCl 39K-35Cl xsec-Barton 39K-35Cl__Barton
NaCl 23Na-35Cl xsec-Barton 23Na-35Cl__Barton
CN 12C-14N xsec-MoLLIST 12C-14N__MoLLIST
C2 12C2 xsec-8states 12C2__8states
C2 12C-13C xsec-8states 12C-13C__8states
C2 13C2 xsec-8states 13C2__8states
H2 1H2 xsec-RACPPK 1H2__RACPPK
CS 12C-32S xsec-JnK 12C-32S__JnK
CP 12C-31P xsec-MoLLIST 12C-31P__MoLLIST
PS 31P-32S xsec-POPS 31P-32S__POPS
NS 14N-32S xsec-SNaSH 14N-32S__SNaSH
SiS 28Si-32S xsec-UCTY 28Si-32S__UCTY
AlH 27Al-1H xsec-AlHambra 27Al-1H__AlHambra
AlH 27Al-2H xsec-AlHambra 27Al-2H__AlHambra
AlH 26Al-1H xsec-AlHambra 26Al-1H__AlHambra
CrH 52Cr-1H xsec-MoLLIST 52Cr-1H__MoLLIST
BeH 9Be-1H xsec-Darby 9Be-1H__Darby
TiH 48Ti-1H xsec-MoLLIST 48Ti-1H__MoLLIST
FeH 56Fe-1H xsec-MoLLIST 56Fe-1H__MoLLIST
LiH 7Li-1H xsec-CLT 7Li-1H__CLT
ScH 45Sc-1H xsec-LYT 45Sc-1H__LYT
VO 51V-16O xsec-VOMYT 51V-16O__VOMYT
AlO 27Al-16O xsec-ATP 27Al-16O__ATP
MgO 24Mg-16O xsec-LiTY 24Mg-16O__LiTY
TiO 49Ti-16O xsec-Schwenke 49Ti-16O__Schwenke
TiO 48Ti-16O xsec-Toto 48Ti-16O__Toto
SiO 28Si-16O xsec-EBJT 28Si-16O__EBJT
CaO 40Ca-16O xsec-VBATHY 40Ca-16O__VBATHY
OH 16O-1H xsec-HITEMP2010 16O-1H__HITEMP
HCl 1H-35Cl xsec-HITRAN 1H-35Cl__HITRAN
SiH 28Si-1H xsec-SiGHTLY 28Si-1H__SiGHTLY
SH 32S-1H xsec-GYT 32S-1H__GYT
HF 1H-19F xsec-Coxon-Hajig 1H-19F__Coxon-Hajig
CO 12C-16O xsec-Li2015 12C-16O__Li2015
NO 14N-16O xsec-NOname 14N-16O__NOname
PO 31P-16O xsec-POPS 31P-16O__POPS

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