Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / Mishima-syk/psikit issues and pull requests
#50 - Geomtry optimization w/ all rotatable bonds fixed [feature request]
Issue -
State: open - Opened by UnixJunkie 4 months ago
#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
#43 - dipolemoment calculation failed for the deprecation of the get_variable() function
Issue -
State: closed - Opened by wangyingxie almost 2 years ago
- 2 comments
#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