Closed BelyaevaJuly closed 3 years ago
misterbrandonwalker
commented
3 years ago I will take a look soon. You have the option to use stable poltype on master branch, that is missing many features. Otherwise in the meantime you will have to bear with us as we are in heavy development phase and constantly making changes to complicated code.
misterbrandonwalker
commented
3 years ago Seems to be working fine now. I am completing the quantum computations.
On Thu, Dec 17, 2020 at 1:39 PM Brandon Walker notifications@github.com wrote:
I will take a look soon. You have the option to use stable poltype on master branch, that is missing many features. Otherwise in the meantime you will have to bear with us as we are in heavy development phase and constantly making changes to complicated code.
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BelyaevaJuly
commented
3 years ago Seems to be working fine now. I am completing the quantum computations. - Brandon … On Thu, Dec 17, 2020 at 1:39 PM Brandon Walker @.***> wrote: I will take a look soon. You have the option to use stable poltype on master branch, that is missing many features. Otherwise in the meantime you will have to bear with us as we are in heavy development phase and constantly making changes to complicated code. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#72 (comment)>, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNB26IDQTYKGZ4TBLKE4MTSVJM7TANCNFSM4U7GEBJQ .
Thank you for your work and patience, I will try to restart
misterbrandonwalker
commented
3 years ago I will give final parameters most likely tomorrow, the quantum has finished and I notice small bug in torsion fitting.
From: BelyaevaJuly notifications@github.com Sent: Sunday, December 20, 2020 5:50:16 AM To: pren/poltype poltype@noreply.github.com Cc: Brandon Walker bdw2292@utexas.edu; Comment comment@noreply.github.com Subject: Re: [pren/poltype] ValueError call_subsystem (#72)
Seems to be working fine now. I am completing the quantum computations. - Brandon … On Thu, Dec 17, 2020 at 1:39 PM Brandon Walker @.***> wrote: I will take a look soon. You have the option to use stable poltype on master branch, that is missing many features. Otherwise in the meantime you will have to bear with us as we are in heavy development phase and constantly making changes to complicated code. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#72 (comment)https://github.com/pren/poltype/issues/72#issuecomment-747656734>, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNB26IDQTYKGZ4TBLKE4MTSVJM7TANCNFSM4U7GEBJQ .
Thank you for your work and patience, I will try to restart
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BelyaevaJuly
commented
3 years ago I will give final parameters most likely tomorrow, the quantum has finished and I notice small bug in torsion fitting. … ____ From: BelyaevaJuly notifications@github.com Sent: Sunday, December 20, 2020 5:50:16 AM To: pren/poltype poltype@noreply.github.com Cc: Brandon Walker bdw2292@utexas.edu; Comment comment@noreply.github.com Subject: Re: [pren/poltype] ValueError call_subsystem (#72) Seems to be working fine now. I am completing the quantum computations. - Brandon … On Thu, Dec 17, 2020 at 1:39 PM Brandon Walker @.***> wrote: I will take a look soon. You have the option to use stable poltype on master branch, that is missing many features. Otherwise in the meantime you will have to bear with us as we are in heavy development phase and constantly making changes to complicated code. — You are receiving this because you are subscribed to this thread. Reply to this email directly, view it on GitHub <#72 (comment)<#72 (comment)>>, or unsubscribe https://github.com/notifications/unsubscribe-auth/AKNB26IDQTYKGZ4TBLKE4MTSVJM7TANCNFSM4U7GEBJQ . Thank you for your work and patience, I will try to restart — You are receiving this because you commented. Reply to this email directly, view it on GitHub<#72 (comment)>, or unsubscribehttps://github.com/notifications/unsubscribe-auth/AKNB26K6N27SPALJDANMM4LSVXJGRANCNFSM4U7GEBJQ.
That sound pretty good, waiting for that
misterbrandonwalker
commented
3 years ago Hello,
Here are the final parameters below.
https://utexas.box.com/s/8b065vng4rcvexe0urnpe7qe0eghxo1v
Happy Holidays
BelyaevaJuly
commented
3 years ago Hello,
Here are the final parameters below.
https://utexas.box.com/s/8b065vng4rcvexe0urnpe7qe0eghxo1v
Happy Holidays
And happy holidays to you, more joyful moments
Good afternoon, dear colleagues,
I have a following issue with poltype.py: Calling: analyze.x /home/domain/zlobin/poltype/VersionFiles/water.xyz -k /home/domain/zlobin/poltype/VersionFiles/water.key e> version.out Traceback (most recent call last): File "poltype.py", line 1353, in
poltype.main()
File "poltype.py", line 1013, in main
params= self.GenerateParameters()
File "poltype.py", line 1227, in GenerateParameters
esp.ElectrostaticPotentialFitting(self)
File "/home/domain/zlobin/poltype/PoltypeModules/electrostaticpotential.py", line 317, in ElectrostaticPotentialFitting
poltype.call_subsystem(optmpolecmd,True)
File "poltype.py", line 943, in call_subsystem
raise ValueError("ERROR: " + cmdstr+' '+'path'+' = '+os.getcwd())
ValueError: ERROR: potential.x 6 ami_2020.xyz_2 -k ami_2020.key_2 ami_2020.pot N 0.1 path = /home/domain/zlobin/poltype/PoltypeModules
All data available here: https://drive.google.com/file/d/1uVLp8pjlb_tT2ZkSQ2eV0a4lmy_5ysbf/view?usp=sharing
Waiting for your reply