Ecosyste.ms: Issues

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GitHub / Mishima-syk/psikit issues and pull requests

#49 - Wrong RESP GRID?

Issue - State: open - Opened by mireklzicar 6 months ago

#48 - Iodine issue

Issue - State: open - Opened by thegodone about 1 year ago

#47 - 'psi4.core' has no attribute 'opt_clean'

Issue - State: open - Opened by Rdk0 about 1 year ago

#46 - Fatal Error: PsiOutStream: Failed to open file /dev/null.

Issue - State: open - Opened by Rdk0 about 1 year ago

#45 - Conda installation of psi4 fails to solve the environment

Issue - State: closed - Opened by guille797 about 1 year ago

#44 - The HOMO LUMO calculation equation need to confirm

Issue - State: open - Opened by wangyingxie almost 2 years ago - 1 comment

#42 - dihedral/torsion scan

Issue - State: open - Opened by btatsis over 2 years ago - 2 comments

#41 - Does not support python3.7+

Issue - State: open - Opened by Zymergen-jvandezande almost 4 years ago - 4 comments
Labels: enhancement

#40 - two stage RESP fit

Pull Request - State: closed - Opened by kexul about 4 years ago - 2 comments

#39 - Two stage RESP fit

Issue - State: open - Opened by kexul about 4 years ago - 3 comments
Labels: question

#38 - Showing version

Issue - State: open - Opened by kzfm almost 5 years ago
Labels: enhancement

#37 - Is "print('Done!')" nesessary?

Issue - State: closed - Opened by kzfm almost 5 years ago
Labels: question

#36 - SAPT makes extra directories and files

Issue - State: open - Opened by kzfm almost 5 years ago - 1 comment
Labels: invalid

#35 - default basis sets is too heavy

Issue - State: open - Opened by kzfm almost 5 years ago - 2 comments
Labels: invalid

#34 - Sapt test failed

Issue - State: closed - Opened by kzfm almost 5 years ago - 1 comment

#33 - Separate SAPT class

Pull Request - State: closed - Opened by iwatobipen about 5 years ago - 2 comments
Labels: enhancement

#32 - Split Psikit/Sapt class into two files

Issue - State: closed - Opened by kzfm about 5 years ago
Labels: enhancement, help wanted

#31 - Charge and multiplicity

Issue - State: open - Opened by HenriqueCSJ about 5 years ago - 4 comments
Labels: bug

#30 - #28 import current directory module for test

Pull Request - State: closed - Opened by iwatobipen about 5 years ago

#29 - added test data

Pull Request - State: closed - Opened by iwatobipen about 5 years ago

#28 - ImportError: cannot import name 'Sapt' from 'psikit'

Issue - State: closed - Opened by kzfm about 5 years ago - 3 comments
Labels: bug

#27 - add notebook

Pull Request - State: closed - Opened by iwatobipen about 5 years ago

#26 - change helperfunction

Pull Request - State: closed - Opened by iwatobipen about 5 years ago

#25 - SAPT and FSAPT implementation

Pull Request - State: closed - Opened by iwatobipen about 5 years ago - 1 comment

#24 - pk = Psikit() error?

Issue - State: closed - Opened by HadXu about 5 years ago - 2 comments

#23 - ResourceWarning: unclosed file

Issue - State: closed - Opened by kzfm over 5 years ago - 2 comments
Labels: bug

#22 - Psi4 deprecated warning

Issue - State: closed - Opened by kzfm over 5 years ago

#21 - Optimize Memory Usage

Issue - State: closed - Opened by MelvinYYY over 5 years ago - 3 comments

#20 - Adding a function to use the mol generate by the RDKit?

Issue - State: closed - Opened by MelvinYYY over 5 years ago - 3 comments

#19 - No module named 'debtcollerctor'

Issue - State: closed - Opened by MelvinYYY over 5 years ago - 2 comments

#18 - Code description is not appropriate

Issue - State: closed - Opened by kzfm over 5 years ago
Labels: bug

#17 - Add test

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment
Labels: bug

#16 - MO rendering

Issue - State: closed - Opened by iwatobipen over 5 years ago - 1 comment
Labels: enhancement

#15 - Need to update install procedure in README.md

Issue - State: open - Opened by iwatobipen over 5 years ago

#14 - Wrong links

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment
Labels: bug

#13 - cube file doesn't work

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment
Labels: bug

#12 - resp_charge is not a method

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment
Labels: invalid

#11 - Comparing charge calculation methods

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment

#10 - PSIO_ERROR: 6

Issue - State: closed - Opened by iwatobipen over 5 years ago
Labels: bug

#9 - Create LICENSE

Pull Request - State: closed - Opened by kzfm over 5 years ago

#8 - There is no description about license

Issue - State: closed - Opened by iwatobipen over 5 years ago - 3 comments

#7 - Why enumerate function is called in mol2xyz?

Issue - State: closed - Opened by kzfm over 5 years ago - 2 comments

#6 - mol2xyz doesn't work

Issue - State: closed - Opened by kzfm over 5 years ago - 3 comments

#5 - convert method is wrong

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment
Labels: bug

#4 - Why psikit say "Psi4 already initialized."?

Issue - State: closed - Opened by kzfm over 5 years ago - 1 comment
Labels: question

#3 - Capability of calculating IP and EA

Issue - State: open - Opened by kzfm over 5 years ago - 1 comment
Labels: enhancement

#2 - Resp

Pull Request - State: closed - Opened by iwatobipen over 5 years ago

#1 - Added Resp Charge Calculation

Pull Request - State: closed - Opened by iwatobipen over 5 years ago