Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / zadorlab/KinBot issues and pull requests

#81 - ERROR: Could not find X in directory X database.

Issue - State: closed - Opened by niamhckrobertson 2 months ago - 1 comment
Labels: help wanted

#79 - Running Kinbot Code with Neural Network Potential

Issue - State: closed - Opened by IliasChair 4 months ago - 7 comments

#78 - Two isomers share a same CHEMID

Issue - State: open - Opened by wangdu817 5 months ago

#77 - Reaction Mechanism

Issue - State: closed - Opened by BoomBangPow 9 months ago - 3 comments
Labels: question

#76 - Conformer search using high level theory

Issue - State: closed - Opened by wangdu817 9 months ago - 2 comments
Labels: help wanted

#74 - OH + propene,Minor examples of recurring inconsistencies

Issue - State: closed - Opened by liqiang4567 9 months ago - 2 comments
Labels: help wanted

#73 - invalid syntax match atom_pattern:

Issue - State: closed - Opened by liqiang4567 9 months ago - 5 comments

#72 - Having trouble using pesviewer?

Issue - State: closed - Opened by liqiang4567 9 months ago - 3 comments
Labels: wontfix

#71 - propene Small example, cannot reproduce the result? Seek Assist

Issue - State: closed - Opened by liqiang4567 9 months ago - 1 comment
Labels: question

#70 - Problem with the PESViewer parameter energy_shift

Issue - State: closed - Opened by liqiang4567 10 months ago - 5 comments
Labels: help wanted

#69 - Visualization after a pes or Kinbot run?

Issue - State: closed - Opened by liqiang4567 10 months ago - 7 comments
Labels: help wanted

#68 - FileNotFoundError: [Errno 2] No such file or directory

Issue - State: closed - Opened by liqiang4567 10 months ago - 15 comments
Labels: bug

#67 - Invalid QChem input file format

Issue - State: open - Opened by ericyuan00000 about 1 year ago - 1 comment
Labels: bug

#66 - Merge Sella branch

Pull Request - State: closed - Opened by cmartia about 1 year ago

#65 - Cation branch

Pull Request - State: closed - Opened by juditzador about 1 year ago

#64 - Ion fragmentation and flat_ring_dih_angle

Pull Request - State: closed - Opened by juditzador over 1 year ago

#63 - Creation of the branch

Pull Request - State: closed - Opened by csoulie over 1 year ago - 1 comment

#62 - Bimoc disproportionation

Pull Request - State: closed - Opened by csoulie over 1 year ago

#61 - /bin/sh: g16: command not found

Issue - State: closed - Opened by dingweilu over 1 year ago - 1 comment
Labels: help wanted

#60 - Kinbot can not find the transition state of beta scission reactions for specific radical

Issue - State: closed - Opened by wangdu817 over 1 year ago - 4 comments
Labels: bug

#59 - Some questions during using Kinbot

Issue - State: closed - Opened by wangdu817 over 1 year ago - 10 comments

#58 - Repeated calculation of species during PES exploration

Issue - State: closed - Opened by wangdu817 over 1 year ago - 1 comment

#57 - Installation and running kinbot

Issue - State: closed - Opened by sthakris almost 2 years ago - 7 comments

#56 - Openbabel incompatible with Python 3.8.0

Issue - State: closed - Opened by Nora-Khalil almost 2 years ago - 1 comment

#55 - Slurm example file request

Issue - State: closed - Opened by sthakris almost 2 years ago - 2 comments

#54 - Installation issue

Issue - State: closed - Opened by kfir4444 almost 2 years ago - 3 comments

#53 - Can Gaussian be supported in the L3 sp energy calculation?

Issue - State: closed - Opened by wangdu817 almost 2 years ago - 1 comment

#52 - fixup: missing comma in setup.py

Pull Request - State: closed - Opened by kfir4444 about 2 years ago - 1 comment

#51 - AttributeError: 'StationaryPoint' object has no attribute 'maxbond'

Issue - State: closed - Opened by alongd over 2 years ago - 3 comments

#50 - Merging master into qchem branch

Pull Request - State: closed - Opened by juditzador over 2 years ago

#49 - Zwier project

Pull Request - State: closed - Opened by adewyer over 3 years ago - 1 comment

#48 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 3 years ago

#47 - "multiplicity" keyword appeared in route section of gaussian input file

Issue - State: closed - Opened by pythonBala almost 4 years ago - 3 comments

#46 - Merge HS class with regular families

Issue - State: closed - Opened by juditzador about 4 years ago

#45 - Adewyer working

Pull Request - State: closed - Opened by adewyer about 4 years ago

#44 - Adewyer working

Pull Request - State: closed - Opened by adewyer about 4 years ago

#43 - Uq analysis

Pull Request - State: closed - Opened by adewyer about 4 years ago

#42 - Uq analysis

Pull Request - State: closed - Opened by adewyer about 4 years ago

#41 - Variational

Pull Request - State: closed - Opened by juditzador over 4 years ago

#40 - Variational

Pull Request - State: closed - Opened by juditzador over 4 years ago

#39 - Am1 conformers

Pull Request - State: closed - Opened by juditzador over 4 years ago

#38 - Uq analysis

Pull Request - State: closed - Opened by adewyer over 4 years ago

#37 - Revert "Reorg"

Pull Request - State: closed - Opened by juditzador over 4 years ago

#36 - Revert "korcek2_odd, korcek2_even"

Pull Request - State: closed - Opened by juditzador over 4 years ago

#35 - korcek2_odd, korcek2_even

Pull Request - State: closed - Opened by juditzador over 4 years ago

#34 - Reorg

Pull Request - State: closed - Opened by juditzador over 4 years ago - 1 comment

#33 - Uq analysis

Pull Request - State: closed - Opened by adewyer over 4 years ago

#32 - Uq analysis

Pull Request - State: closed - Opened by adewyer over 4 years ago

#31 - Uq analysis

Pull Request - State: closed - Opened by adewyer over 4 years ago

#30 - Having trouble with setup

Issue - State: closed - Opened by xiaoruiDong over 4 years ago - 1 comment

#29 - Collider

Pull Request - State: closed - Opened by juditzador over 4 years ago - 2 comments

#28 - fixed the l3 energy reading for products

Pull Request - State: closed - Opened by juditzador over 4 years ago

#27 - Fixed a few bugs in reactions

Pull Request - State: closed - Opened by juditzador over 4 years ago

#26 - but in reac_General (scan --> self.scan)

Pull Request - State: closed - Opened by juditzador over 4 years ago - 2 comments

#25 - 13 reaction families simplified

Pull Request - State: closed - Opened by juditzador over 4 years ago

#24 - added >C=C=C< chirality, fixed indentation in C4 chirality

Pull Request - State: closed - Opened by juditzador over 4 years ago

#23 - Chirality

Pull Request - State: closed - Opened by juditzador over 4 years ago

#22 - removed print lines from hindered rotors and conformers

Pull Request - State: closed - Opened by adewyer over 4 years ago

#21 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 4 years ago - 1 comment

#20 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 4 years ago - 2 comments

#19 - random conf search produces too many cases for cycles

Issue - State: closed - Opened by juditzador over 4 years ago - 1 comment

#18 - error with cycle in symmetry module

Issue - State: closed - Opened by juditzador over 4 years ago - 2 comments

#17 - Product info scrambled on PES level

Issue - State: closed - Opened by juditzador over 4 years ago - 2 comments

#16 - Solving the cycle issue for changed products

Pull Request - State: closed - Opened by juditzador over 4 years ago - 3 comments

#15 - Cycle is not detected for changing product

Issue - State: closed - Opened by juditzador over 4 years ago - 2 comments

#14 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 4 years ago

#13 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 4 years ago

#12 - stationaryPt error fix

Pull Request - State: closed - Opened by adewyer over 4 years ago

#11 - Uq analysis

Pull Request - State: closed - Opened by adewyer over 4 years ago

#10 - changed exceptions in molpro.py

Pull Request - State: closed - Opened by juditzador over 4 years ago

#9 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 4 years ago

#8 - Adewyer working

Pull Request - State: closed - Opened by adewyer over 4 years ago

#7 - fixed 2 typos in the beta_delta class

Pull Request - State: closed - Opened by adewyer over 4 years ago

#6 - reac_Cyclic_Ether_Formation.py updated

Pull Request - State: closed - Opened by juditzador over 4 years ago

#5 - Update setup.py with new templates

Issue - State: closed - Opened by rubenvdvijver about 5 years ago

#4 - Merge all submission code into one class

Issue - State: closed - Opened by rubenvdvijver about 5 years ago - 2 comments
Labels: enhancement

#3 - allow setting memory by keyword

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

#1 - Create README

Pull Request - State: closed - Opened by rubenvdvijver about 6 years ago