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nutjunkie / IQmol

IQmol is an open source molecular editor and visualization package
GNU General Public License v3.0
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Job submission via Q-Chem server fails #42

Closed felixplasser closed 4 years ago

felixplasser commented 4 years ago

Hi, I am just running a little summer course where I wanted the students to run a few jobs via IQmol and the Q-Chem server.

In IQmol 2.14, I get an error message once I click submit via the Q-Chem server: Job submission failed: Unknown error

I took a quick look at the recent commits and it seems that the problem lies in [18f457ac5a9fb19b]. I can fix the problem in IQmol if I change the server name back to QChem rather than Q-Chem. Don't know why this would make a difference but it seems to on my computer.

Cheers, Felix

nutjunkie commented 4 years ago

Hi Felix,

I am glad you were able to find a work-around, but I am a bit puzzled by your fix as the name of the server shouldn't have had any effect. If you updated your version of IQmol then there may have been a problem loading your previous server settings. In this case creating a new HTTP server should load the correct settings and allow you to proceed.

Regards, Andrew

From: Felix Plasser notifications@github.com Sent: Tuesday, 21 July 2020 7:29 PM To: nutjunkie/IQmol IQmol@noreply.github.com Cc: Subscribed subscribed@noreply.github.com Subject: [nutjunkie/IQmol] Job submission via Q-Chem server fails (#42)

Hi, I am just running a little summer course where I wanted the students to run a few jobs via IQmol and the Q-Chem server.

In IQmol 2.14, I get an error message once I click submit via the Q-Chem server: Job submission failed: Unknown error

I took a quick look at the recent commits and it seems that the problem lies in [18f457ahttps://github.com/nutjunkie/IQmol/commit/18f457ac5a9fb19bc5a8189284f68e197e65b592]. I can fix the problem in IQmol if I change the server name back to QChem rather than Q-Chem. Don't know why this would make a difference but it seems to on my computer.

Cheers, Felix

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felixplasser commented 4 years ago

Hi Andrew, thanks for getting back! I double checked: It looks like the reason was that editing the server also automatically changed the port number. If I change the port number manually, then it works also with the original server name (as you'd expect). -Felix