Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.
Home Page: http://tapplencourt.github.io/EMSL_Basis_Set_Exchange_Local/
License: MIT License
Hi, I have forked your repository and I am currently trying to add support for additional basis set formats. I need test cases to cover the functionality that is already there for GAMESS-US. I can't get the "L" shell handling to work. Do you have an example that does work?
$ ./EMSL_api.py get_basis_data --basis=cc-pwCV5Z-RI --atom=Zn
Traceback (most recent call last):
File "./EMSL_api.py", line 107, in <module>
l = e.get_basis(basis_name, elts, arguments["--with_l"])
File "/home/matt/EMSL_Basis_Set_Exchange_Local/src/EMSL_utility.py", line 635, in get_basis
l_data = self.process_raw_data(l_data_raw, with_l)
File "/home/matt/EMSL_Basis_Set_Exchange_Local/src/EMSL_utility.py", line 599, in process_raw_data
tail_p = common + "{:>23.7f}".format(float(a[3]))
IndexError: list index out of range
Thanks,
Matt
Make a release for PKGBUILD url
📦
$ ./EMSL_api.py get_basis_data ./db/Gausian_uk.db '6-31G*' "C"
BERYLLIUM
S 6
1 1264.5857000 0.0019448
2 189.9368100 0.0148351
3 43.1590890 0.0720906
4 12.0986630 0.2371542
5 3.8063232 0.4691987
6 1.2728903 0.3565202
L 3
1 3.1964631 -0.1126487 0.0559802
2 0.7478133 -0.2295064 0.2615506
3 0.2199663 1.1869167 0.7939723
L 1
1 0.0823099 1.0000000 1.0000000
D 1
1 1.0200000 1.0000000
D 1
1 0.2550000 1.0000000
D 1
1 0.0637500 1.0000000
F 1
1 0.2600000 1.0000000 Sqlite3 doesn't always work on lustre file systems :
Traceback (most recent call last):
File "/store/cpq1738/scemama/quantum_package_static/EMSL_Basis//EMSL_api.py", line 91, in <module>
l = e.get_basis(basis_name, elts,arguments["--with_l"])
File "/store/cpq1738/scemama/quantum_package_static/EMSL_Basis/src/EMSL_utility.py", line 350, in get_basis
cmd_ele=cmd_ele))
sqlite3.OperationalError: disk I/O error
Todo:
If error, then copy db to /dev/shm/emsl.db and then open /dev/shm/emsl.db
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