Molcas Forum

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

">> FOREACH" string in the input file became invalid syntax

Dear all,

I performed the bond distance constrained optimization calculation using OpenMolcas v23.06 tag: 102-g7c1e4b7a5, and ran successfully. Below is the input file:

>> FOREACH D IN (2.0)

  &GATEWAY
   coord=cation-singlet-scan-2.0.xyz
   basis=DEF-TZVP
   Constraints
     d = Bond N2 N7
   Values
     d = $D Angstrom
   End of Constraints

  >> COPY $MOLCAS/input/singlet-2.0-cas87.RasOrb INPORB

  >> DO WHILE

    &SEWARD
         grid input
         grid=ultrafine
         end of grid input

    &SCF
         charge=+1
         zspin=0

    &RASSCF
         LUMOrb
         nactel = 8
         inactive= 31
         ras2 = 7
         spin = 1

    &MCPDFT
         KSDFT = T:PBE
         LAMB  = 0.25
         GRAD

    &MCLR

    &ALASKA

    &SLAPAF
         THRShld = 1.0e-6 3.0e-4
         MAXStep = 0.1

  >> END DO

>> END FOREACH

Now, I installed the new version OpenMolcas v23.06 tag: 125-ge735ca47c, and ran the above job, the program showed the error:

Traceback (most recent call last):
  File "<string>", line 521, in read_input
  File "<string>", line 22, in Python_Parse
  File "<string>", line 509, in __init__
  File "./singlet-3.0-cas1211-constraint.input", line 1
    >> FOREACH D in (2.0)
    ^
SyntaxError: invalid syntax

During handling of the above exception, another exception occurred:

Traceback (most recent call last):
  File "/home/qjq/openmolcas/pymolcas", line 596, in <module>
    sys.exit(main(os.path.realpath(f)))
  File "<string>", line 217, in main
  File "<string>", line 524, in read_input
  File "<string>", line 74, in EMIL_Parse

If I ran a job without the keywords ">> FOREACH" or ">>COPY" or ">>DOWHILE", everything seemed to be fine.
Is anyone know how to solve this issue? Many thanks.

Last edited by ABQTrap (2023-08-05 03:00:43)

ABQTrap

Member

Registered: 2023-03-19

Posts: 21

Re: ">> FOREACH" string in the input file became invalid syntax

It seems to be the problem of pyparsing version 3.1.1, after changing the pyparsing to the older version, calculations ran successfully. Thanks.