garantes
commented
3 months ago Hi,
ORCA 5 has altered its input/output syntax, and pDynamo3 has not (yet) been updated to reflected that. If you want to use QCModelOrca (options, command = ...), then you will need to execute ORCA 4.
If you have to stick with ORCA 5, you will have to use QCModelORCA.WithOptions ( keywords = [ " UKS ", " BP86 ", " SV(P) ", " Def2/J ", " RI ", " SlowConv ", " PAL8 " ] ) with spaces between the keywords and the quotation marks, and you probably won't be able to use the ORCA input modifiers (%basis, etc).
Cheers,
Guilherme
--
Prof. Dr. Guilherme Menegon Arantes
Instituto de Química Universidade de São Paulo Av. Prof. Lineu Prestes, 748 São Paulo 05508-000 Brasil Fone: 55-11-30913848 Sala 915 http://gaznevada.iq.usp.br/
On Fri, Jun 07, 2024 at 07:00:26AM -0700, arm22470 wrote:
Hello everybody! I’ve been attempting to run QM/MM calculations with the newest version of pDynamo3 (python3) and ORCA 5_0_4 (Linux system) by following the ORCA manual instructions (page 390) and pDynamo’s wiki. Setting up the qcmodel = QCModelOrca (options, command = ……) in such a manner leads to an error.
File "
", line 1, in TypeError: AttributableObject.init() got an unexpected keyword argument 'scratch' system.DefineQCModel (qcmodel, qcSelection=Selection(Qreg) ) Traceback (most recent call last): File "
", line 1, in The same happens with variations like qcmodel = pMolecule.QCModelOrca (options, command = ……)
The only way I’ve been successful in avoiding the error has been by using qcmodel = QCModelOrca.WithOptions (…) which ironically doesn’t allow the use of user defined options for the ORCA method. Has something changed in the way QCMoldelORCA ( ) is used? Any help would be greatly appreciated.
Example of my code:
. Define Model
options= \ """ ! UKS BP86 SV(P) Def2/J RI SlowConv PAL8 %basis NewECP Fe "SDD" end end %scf MaxIter 1000 end """ jobname = 'test_job' qcmodel = QCModelORCA (options, scratch = './tmp', deleteJobFiles = False, \ command = '/home/user/orca/orca') system.DefineQCModel (qcmodel, qcSelection=Selection(Qreg) ) system.Summary ()
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arm22470
Hello everybody!
I’ve been attempting to run QM/MM calculations with the newest version of pDynamo3 (python3) and ORCA 5_0_4 (Linux system) by following the ORCA manual instructions (page 390) and pDynamo’s wiki. Setting up the qcmodel = QCModelOrca (options, command = ……) in such a manner leads to an error.
############################# File "", line 1, in
TypeError: AttributableObject.init() got an unexpected keyword argument 'scratch'
################################
The same happens with variations like qcmodel = pMolecule.QCModelOrca (options, command = ……)
The only way I’ve been successful in avoiding the error has been by using qcmodel = QCModelOrca.WithOptions (…) which ironically doesn’t allow the use of user defined options for the ORCA method. Has something changed in the way QCMoldelORCA ( ) is used? Any help would be greatly appreciated.
Example of my code:
. Define Model
options= \ """ ! UKS BP86 SV(P) Def2/J RI SlowConv PAL8 %basis NewECP Fe "SDD" end end %scf MaxIter 1000 end """ jobname = 'test_job' qcmodel = QCModelORCA (options, scratch = './tmp', deleteJobFiles = False, \ command = '/home/user/orca/orca') system.DefineQCModel (qcmodel, qcSelection=Selection(Qreg) ) system.Summary ()