Ecosyste.ms: Issues

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

GitHub / patonlab/GoodVibes issues and pull requests

#83 - Minor Bugs

Issue - State: open - Opened by njh80 2 months ago

#81 - Gv4

Pull Request - State: closed - Opened by bobbypaton 4 months ago

#80 - merge updates to master in gv4

Pull Request - State: closed - Opened by bobbypaton 5 months ago

#79 - GV4

Pull Request - State: closed - Opened by bobbypaton 5 months ago

#78 - Update io.py

Pull Request - State: closed - Opened by bobbypaton 5 months ago

#77 - glowfreq implementation

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

#76 - Delrotparts addsymm

Pull Request - State: closed - Opened by Margoju 6 months ago

#75 - Goodvibes failed for simple "scrf" input in G16.

Issue - State: open - Opened by dsvatunek 8 months ago - 1 comment

#74 - Stereoselectivity calculations

Issue - State: open - Opened by SimoneGallarati 9 months ago

#73 - Gaussian MAC ARM not recognised

Issue - State: open - Opened by adpnm 9 months ago

#71 - include a basic parser for Orca thermochemistry data

Pull Request - State: open - Opened by attiliocn 10 months ago - 1 comment

#70 - error reading --spc argument

Issue - State: open - Opened by hboesger 12 months ago - 3 comments

#69 - New Computer, New Version and unknown errors

Issue - State: closed - Opened by kyCon72 about 1 year ago

#68 - Acceleration of GV

Issue - State: closed - Opened by jvalegre about 1 year ago - 1 comment

#67 - The --ssym option isn't working

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

#66 - Cv and Cp calculation

Issue - State: open - Opened by jacopo-lupi over 1 year ago

#65 - mismatch in --check in v3.2

Issue - State: open - Opened by turkiAlturaifi over 1 year ago - 2 comments

#64 - 1. Addin glowfreq, 2. NWChem correct roconst

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

#63 - Printing the names of the most stable confs when using --pes

Issue - State: closed - Opened by jvalegre over 1 year ago

#61 - Error in 3 outputs

Issue - State: open - Opened by gonzaurv about 2 years ago - 1 comment

#60 - v3.2

Pull Request - State: closed - Opened by luchini18 over 2 years ago

#59 - Enabling parsing orca opt+freq output files

Issue - State: open - Opened by hekima31 over 2 years ago - 2 comments

#58 - Merging cclib with Jupyter Notebook version

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

#57 - Energy Graphs

Issue - State: closed - Opened by hklem over 2 years ago - 1 comment

#56 - Gv2021

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

#54 - Remove the higher-energy duplicate with --dup

Issue - State: closed - Opened by aikonens over 2 years ago - 1 comment

#53 - Orca parsing error

Issue - State: closed - Opened by andre-cloud over 2 years ago

#52 - Problem with --graph

Issue - State: closed - Opened by andre-cloud over 2 years ago - 7 comments

#51 - SPC energy with double hybrid functional

Issue - State: closed - Opened by npe1011 almost 3 years ago - 2 comments

#50 - Symmetry correction of homonuclear diatomic molecules

Issue - State: closed - Opened by RaphaelRobidas about 3 years ago - 1 comment

#49 - Include G4 calculations

Pull Request - State: closed - Opened by jvalegre about 3 years ago

#48 - Feature Request: CSV Export

Issue - State: closed - Opened by ssiddhantsharma over 3 years ago - 1 comment

#47 - ! Dispersion Correction Failed

Issue - State: closed - Opened by calvanid13 over 3 years ago - 2 comments

#46 - `.travis-install.sh` syntax error prevents correct Python versions on macOS CI

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

#45 - The initial parameters for a condensed phase

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

#44 - --ssymm issue with detecting point group

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

#43 - Replace custom output file parsing with cclib

Pull Request - State: closed - Opened by berquist almost 4 years ago - 8 comments

#42 - auto inverts freqs depending on the job type

Pull Request - State: closed - Opened by Margoju almost 4 years ago - 2 comments

#41 - create entry_point for goodvibes during installation

Pull Request - State: closed - Opened by fdroessler almost 4 years ago

#40 - Documentation & Moment of Inertia Parsing

Pull Request - State: closed - Opened by luchini18 almost 4 years ago

#39 - Can we merge Guilian’s changes into main branch

Issue - State: closed - Opened by bobbypaton almost 4 years ago

#37 - Error in addUMAP

Issue - State: closed - Opened by bbraun923 about 4 years ago

#36 - Adding NWChem compatibility

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

#35 - Using GoodVibes from other Python scripts

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

#34 - Ssym gives different G with C1

Issue - State: closed - Opened by dking072 almost 5 years ago - 1 comment

#33 - Media keyword

Issue - State: closed - Opened by medvedev-m about 5 years ago - 4 comments

#31 - Problem with single-point corrections with same extension as opt files

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

#30 - Fix reading of multiplicities >= 10

Pull Request - State: closed - Opened by arosen93 about 5 years ago

#29 - Error for multiplicity >=10

Issue - State: closed - Opened by arosen93 about 5 years ago - 1 comment

#28 - How to cite goodvibe?

Issue - State: closed - Opened by xiki-tempula about 5 years ago - 1 comment

#27 - Fix bug in computing values for solvated molecules over a range of temperatures

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

#26 - Supplying Single point energy not in Gaussian format

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

#25 - qRRHO ref dead

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

#24 - Bav = 10.0e-44

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

#23 - --ssymm option not working in 3.0.0

Issue - State: closed - Opened by luchini18 over 5 years ago - 1 comment

#22 - GoodVibes v3.0.0

Pull Request - State: closed - Opened by luchini18 over 5 years ago

#21 - Problem installing 2.0.3 from conda

Issue - State: closed - Opened by BCSK93 over 5 years ago - 2 comments

#20 - Symmetry correction

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

#19 - Output format

Issue - State: closed - Opened by bobbypaton almost 6 years ago

#18 - Check for duplicates

Issue - State: closed - Opened by jvalegre about 6 years ago

#17 - Graph creation after results

Issue - State: closed - Opened by jvalegre about 6 years ago

#16 - Checking that opt and spc geom match

Issue - State: closed - Opened by jvalegre about 6 years ago

#15 - Boltzman weighted %

Issue - State: closed - Opened by jvalegre about 6 years ago - 1 comment

#14 - Things to include in GV

Issue - State: closed - Opened by jvalegre about 6 years ago - 2 comments

#13 - Fix error with large charges

Pull Request - State: closed - Opened by jaimergp over 6 years ago

#12 - Problems with pip release (2.0.1)

Issue - State: closed - Opened by theochemtheo over 6 years ago - 1 comment

#11 - Counterpoise corrected opt freq jobs.

Issue - State: closed - Opened by DSVA over 6 years ago - 1 comment

#10 - Add tests and Travis CI

Pull Request - State: closed - Opened by jaimergp almost 7 years ago - 3 comments

#9 - A slightly change that solved some issue

Pull Request - State: closed - Opened by NKUCodingCat almost 7 years ago - 1 comment

#8 - Does not work well Python 3.6

Issue - State: closed - Opened by NKUCodingCat almost 7 years ago - 1 comment

#7 - File name parser does not work in a fancy way

Issue - State: closed - Opened by NKUCodingCat almost 7 years ago - 1 comment

#6 - General update -- reading directly rotational temperatures

Pull Request - State: closed - Opened by IFunes almost 7 years ago

#5 - CuCN

Pull Request - State: closed - Opened by IFunes almost 7 years ago

#4 - Error in output - unable to run

Issue - State: closed - Opened by NikChekshin about 7 years ago - 1 comment

#3 - Major updates

Pull Request - State: closed - Opened by bobbypaton over 7 years ago

#2 - error with freq=hpmodes

Issue - State: closed - Opened by bobbypaton over 7 years ago - 1 comment
Labels: bug

#1 - Typo line 453 GoodVibes.py "trhular"

Issue - State: closed - Opened by DSVA almost 8 years ago - 1 comment