Showing posts with label final edit. Show all posts
Showing posts with label final edit. Show all posts

28 February 2013

347. Minor ECCE oddity when pasting basis sets from BSE: lines longer than 254 chars wreak havoc

Using lines longer than 254 chars when editing nwchem input in ECCE leads to the rest of the input being dropped.

I discovered this when pasting basis sets from bse.pnl.gov. If you paste something which has a line longer than 254 chars, such as the one starting with # H He and ending with valence below (345 chars), everything that comes after that line will be dropped.
# Def2-SVP EMSL Basis Set Exchange Library 2/27/13 8:08 PM # Elements References # -------- ---------- # H He Li Be B C N O F Ne Na Mg Al Si P S Cl Ar K Ca Sc Ti V Cr Mn Fe Co Ni Cu Zn Ga Ge As Se Br Kr Rb Sr Y Zr Nb Mo Tc Ru Rh Pd Ag Cd In Sn Sb Te I Xe Cs Ba La Hf Ta W Re Os Ir Pt Au Hg Tl Pb Bi Po At Rn : F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys., Balanced basis sets of split valence, triple zeta valence and quadruple zeta valence # quality for H to Rn: Design and assessment of accuracy 7, 3297 (2005). # BASIS "ao basis" PRINT #BASIS SET: (4s,1p) -> [2s,1p] H S 13.0107010 0.19682158E-01 1.9622572 0.13796524 0.44453796 0.47831935 H S 0.12194962 1.0000000 H P 0.8000000 1.0000000 #BASIS SET: (7s,4p,1d) -> [3s,2p,1d] O S 2266.1767785 -0.53431809926E-02 340.87010191 -0.39890039230E-01 77.363135167 -0.17853911985 21.479644940 -0.46427684959 6.6589433124 -0.44309745172 O S 0.80975975668 1.0000000 O S 0.25530772234 1.0000000 [..]

To reproduce, set up a calculation. In the editor, click on 'Final Edit'. Now paste your basis set. Save and exit (it's vi/m, so that means using :wq). 

Everything seems to be fine

Now, either select the job and hit Ctrl+I to see the input, or open the editor and click on 'Final Edit' again.

Nothing below the line immediately preceding the long line will be saved. It's not a visualisation issue either -- if you launch the job and do ctrl+o to see what NWChem received as input, it mirrors what you see as input.

Pasting anything other than that overly long line works fine.




A more artificial example would be to try to save this
a
b
abcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyz1234
d
e

which works, vs this:
a
b
abcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyzabcdefghijklmnopqrstuvxyz12345
d
e

which doesn't. There's a difference of one character.