tapplencourt/emsl_basis_set_exchange_local

Create of Local Copy of the famous EMSL Basis Set Exhange. No more lag and a API for scripting.

emsl_basis_set_exchange_local's Issues

Sqlite3 on lustre

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

Release

Make a release for PKGBUILD url
📦

Failed "L" shell expansion

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

Wrong atom

$ ./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