I installed the WebMO Basic, and setup the interface to the PSI4 computational engines. Everything was running fine. Then I reinstalled PSI4, and into a different folder. So, I decided to edit the interface. After the interface was edited, I can't run PSI4 job anymore. The error I get every time is,
Key Error: "Too many unknown argument, ['-p', '5', input.inp', 'output.out']". Can anyone point out what the problem is?
Error after editing the computational engine subdirectory
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- Site Admin
- Posts: 12
- Joined: Sun Apr 05, 2020 7:16 pm
- Full Name: WebMO Forum Administrator
- Organization: WebMO LLC
Re: Error after editing the computational engine subdirectory
Please do not manually edit the interface files. Use the "Interface Manager" under admin.
Please just check the syntax of the psi.int file. It is simply key/value pairs separated with an "=" sign. The values are strings that must be quoted.
Please just check the syntax of the psi.int file. It is simply key/value pairs separated with an "=" sign. The values are strings that must be quoted.
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- Posts: 6
- Joined: Sun May 16, 2021 2:11 pm
- Full Name: Mohd Farid Ismail
- Organization: Universiti Putra Malaysia
- Subdiscipline: Computational Chemistry
Re: Error after editing the computational engine subdirectory
To be clear, I did edit the interface via the interface manager under the admin page. I only changed the path to psi4, and hit submit. Then return.
I don't find anything wrong with the psi.int file. All the values after the = sign are all quoted.
I don't find anything wrong with the psi.int file. All the values after the = sign are all quoted.
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- Posts: 6
- Joined: Sun May 16, 2021 2:11 pm
- Full Name: Mohd Farid Ismail
- Organization: Universiti Putra Malaysia
- Subdiscipline: Computational Chemistry
Re: Error after editing the computational engine subdirectory
To add to this, the second value in the quoted arguments, i.e. '5', seems to corresponds to the job number. If my job number is 13, then the error I get is
Key Error: "Too many unknown argument, ['-p', '13', input.inp', 'output.out']".
It's as is WebMO is passing the job to psi4 with the argument psi4 -p 13 input.inp output.out.
Key Error: "Too many unknown argument, ['-p', '13', input.inp', 'output.out']".
It's as is WebMO is passing the job to psi4 with the argument psi4 -p 13 input.inp output.out.