DDIKick

[timhockswender]

Can you assist in understanding what to do. Here is command and error message. Is DDIkick a separate item? I run GAMESS as is with no issue via pre-compiled Windows binary. Thanks. Tim r=g.run(m) Traceback (most recent call last): File "", line 1, in File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 194, in run new_mol = self.exec_rungms(mol) if use_rungms else self.py_rungms(mol) File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 383, in py_rungms raise IOError("ddikick not found") OSError: ddikick not found

[kzfm]

This is wrong. There is no ddikick.exe in pre-compiled binary.

---

Hi timhockswender,

Thank you for letting me know. I'll fix this bug later, but the simple workaround is to copy/move the ddikick executable file to the GAMESS_HOME directory under the name "ddikick.x".

For windows, it seems to be called "ddikick.exe", instead of "ddikick.x".

With kind regards, Kzfm

[kmsherbert]

Oh my word. I ran into this exactly two day ago and almost wrote out a lengthy issue myself. I ended up sort-of re-writing the whole Gamess class, and some of the parsing too...

I also use the pre-compiled Windows binary of GAMESS, and I don't believe I have ddikick on my computer at all. Near as I can tell, ddikick is involved in multi-processing? If so, I wonder if the analog for @timhockswender and I might be MS-MPI?

[kzfm]

Dear timhockswender and kmsherbert,

Sorry for the delay in replying, it took me a while to figure it out since the code is 10 years old.

g.run(mol, use_rungms=True) uses the original rungms script included in GAMESS but I'm not sure if it works on Windows because I'm not a Windows version of GAMESS user. If it didn't work, you may need to modify the actual code, exec_rungms.

Best regards, Kzfm

[timhockswender]

Using the recommended syntax i get an error: File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 66, in init exit()

NameError: name 'exit' is not defined

On Thu, Sep 9, 2021 at 6:50 PM Kazufumi Ohkawa @.***> wrote:

Dear timhockswender and kmsherbert,

Sorry for the delay in replying, it took me a while to figure it out since the code is 10 years old.

g.run(mol, use_rungms=True) uses the original rungms script included in GAMESS but I'm not sure if it works on Windows because I'm not a Windows version of GAMESS user. If it didn't work, you may need to modify the actual code, exec_rungms.

Best regards, Kzfm

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/kzfm/pygamess/issues/10#issuecomment-916492880, or unsubscribe https://github.com/notifications/unsubscribe-auth/ABZODOD5VIO34ASCM7EZAIDUBE24VANCNFSM5DVP6A6A . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

[timhockswender]

There is no ddikick for the Windows system. Please see other response, still an issue. Thanks. Tim

On Wed, Sep 8, 2021 at 9:50 PM Kazufumi Ohkawa @.***> wrote:

Hi timhockswender,

Thank you for letting me know. I'll fix this bug later, but the simple workaround is to copy/move the ddikick executable file to the GAMESS_HOME directory under the name "ddikick.x".

For windows, it seems to be called "ddikick.exe", instead of "ddikick.x".

— You are receiving this because you authored the thread. Reply to this email directly, view it on GitHub https://github.com/kzfm/pygamess/issues/10#issuecomment-915695663, or unsubscribe https://github.com/notifications/unsubscribe-auth/ABZODOA4EGVDTC52E5252PLUBAHF3ANCNFSM5DVP6A6A . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

[kmsherbert]

I know how to change the __init__, run, exec_rungms, and run_input methods to make them all compatible with Windows. I will try and submit the changes as a branch, or fork, or whatever the right word is, before the weekend is done. In the meantime, @timhockswender, if you'd like to email me at kmsherbert at yahoo dot com, I can send you the temporary files I've been using the past few days. I dunno if you're familiar with the term "Klingon code", but anyways they work... ^_^

[kzfm]

I merged the PR from kmsherbert and upload the latest version as 0.6.7. https://pypi.org/project/pygamess/

Let me know if there are any problems.

Thanks, Kzfm

[timhockswender]

Thanks for the update. I didn’t have time to do much. Uninstalled old pygamess, installed new pygamess. For first attempt: Traceback (most recent call last): File "", line 1, in File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 194, in run new_mol = self.exec_rungms(mol) if use_rungms else self.py_rungms(mol) File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 383, in py_rungms raise IOError("ddikick not found") OSError: ddikick not found

I then commented out the sidekick search but it cropped up elsewhere:

r = g.run(m) Gamess is at: C:\Users\Public\gamess-64 [I had games.py print this) Traceback (most recent call last): File "", line 1, in File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 194, in run new_mol = self.exec_rungms(mol) if use_rungms else self.py_rungms(mol) File "C:\Users\timho\anaconda3\lib\site-packages\pygamess\gamess.py", line 472, in py_rungms exec_string = "{0} {1} {2} -ddi 1 {3} {4}:cpus={3} -scr {5} > {6}".format(ddikick, gamess, self.jobname, NameError: name 'ddikick' is not defined

Not sure where to go. I could try to re-do a version wtih no references to ddikick at all but not sure it's worth it. Thanks for your help. Tim Sent from my iPad

On Sep 12, 2021, at 12:01 AM, Kazufumi Ohkawa @.***> wrote:



I merged the PR from kmsherbert and upload the latest version as 0.6.7. https://pypi.org/project/pygamess/

Let me know if there are any problems.

Thanks, Kzfm

— You are receiving this because you were mentioned. Reply to this email directly, view it on GitHub https://github.com/kzfm/pygamess/issues/10#issuecomment-917546311, or unsubscribe https://github.com/notifications/unsubscribe-auth/ABZODOEZKHL5XDDD7KWZK53UBQQ3HANCNFSM5DVP6A6A . Triage notifications on the go with GitHub Mobile for iOS https://apps.apple.com/app/apple-store/id1477376905?ct=notification-email&mt=8&pt=524675 or Android https://play.google.com/store/apps/details?id=com.github.android&referrer=utm_campaign%3Dnotification-email%26utm_medium%3Demail%26utm_source%3Dgithub.

[kmsherbert]

Right, my update didn't touch the ddikick issue or the py_rungms method it arises in, but (I hope) it fixed everything else. You should be able to use the run method if you set use_rungms=True, or you can alternatively use the run_input method, which lets you specify the input and output files. Either option defers execution to the rungms script included in your GAMESS installation.

Note that you'll also need to construct your Gamess object specifying the rungms_suffix=".bat", and the executable_num="<your GAMESS version>".

This is assuming you successfully installed the new version 0.6.7. I've just tried to install it myself and I get a "UnicodeDecodeError". Not sure what that means... EDIT: I think I found the problem; I will open a separate issue. It has a simple fix but will require another version update. x_X