Ecosyste.ms: Issues

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

GitHub / lilyminium/psiresp issues and pull requests

#107 - ESP Quality of Fit

Issue - State: open - Opened by eva-not about 1 year ago

#106 - multiple conformation RESP calculation returns validation error

Issue - State: open - Opened by zd9999cs about 1 year ago - 2 comments

#105 - Off-center partial charges

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

#104 - capabilities overlap

Issue - State: open - Opened by loriab over 1 year ago - 1 comment

#104 - capabilities overlap

Issue - State: closed - Opened by loriab over 1 year ago - 2 comments

#103 - Broken link in README

Issue - State: open - Opened by vsheg almost 2 years ago

#103 - Broken link in README

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

#102 - psiresp calculation on molecules (using example code) gets validation errors

Issue - State: open - Opened by wg12385 about 2 years ago - 1 comment

#99 - Server calculation and python exit

Issue - State: open - Opened by Mino01 over 2 years ago

#99 - Server calculation and python exit

Issue - State: open - Opened by Mino01 over 2 years ago - 1 comment

#98 - Typo in documentation for Hartree Fock calculation

Issue - State: open - Opened by Mino01 over 2 years ago

#98 - Typo in documentation for Hartree Fock calculation

Issue - State: open - Opened by Mino01 over 2 years ago

#97 - RESP2 documentation

Issue - State: open - Opened by Mino01 over 2 years ago

#97 - RESP2 documentation

Issue - State: open - Opened by Mino01 over 2 years ago

#95 - Update installation notes in examples

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

#95 - Update installation notes in examples

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

#94 - Update installation notes

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

#94 - Update installation notes

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

#93 - Difficult to install psiresp in conda

Issue - State: open - Opened by lilyminium over 2 years ago - 1 comment

#92 - Add elementary error parsing in reading files

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#92 - Add elementary error parsing in reading files

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#91 - Add mamba back into CI

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#91 - Add mamba back into CI

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#90 - Remove unused references

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

#90 - Remove unused references

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

#89 - Fix documentation dependencies

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#89 - Fix documentation dependencies

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#88 - Using mamba in GH actions fails inconsistently

Issue - State: closed - Opened by lilyminium over 2 years ago

#88 - Using mamba in GH actions fails inconsistently

Issue - State: closed - Opened by lilyminium over 2 years ago

#87 - Clean references

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#87 - Clean references

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#86 - Fix installation instructions

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#86 - Fix installation instructions

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#85 - Make options for splitting conformers and equivalencing Hs available to the user

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#85 - Make options for splitting conformers and equivalencing Hs available to the user

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#84 - Add symmetrization

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

#84 - Add symmetrization

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

#83 - Add conformer minimization

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#83 - Add conformer minimization

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#82 - Add custom Psi4 keyword options to QM classes

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#82 - Add custom Psi4 keyword options to QM classes

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 1 comment

#81 - Add custom Psi4 arguments

Issue - State: closed - Opened by lilyminium over 2 years ago

#81 - Add custom Psi4 arguments

Issue - State: closed - Opened by lilyminium over 2 years ago

#80 - Creating charge constraints is a hassle

Issue - State: open - Opened by lilyminium over 2 years ago

#80 - Creating charge constraints is a hassle

Issue - State: open - Opened by lilyminium over 2 years ago

#79 - Add __init__ signature to Model

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 5 comments

#79 - Add __init__ signature to Model

Pull Request - State: closed - Opened by lilyminium over 2 years ago - 5 comments

#78 - Function signatures not visible

Issue - State: closed - Opened by lilyminium over 2 years ago

#78 - Function signatures not visible

Issue - State: closed - Opened by lilyminium over 2 years ago

#77 - Update links to notebooks

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 2 comments

#77 - Update links to notebooks

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 2 comments

#76 - Links in notebooks don't work

Issue - State: closed - Opened by lilyminium almost 3 years ago

#76 - Links in notebooks don't work

Issue - State: closed - Opened by lilyminium almost 3 years ago

#75 - Add additional progress bars

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 2 comments

#75 - Add additional progress bars

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 2 comments

#74 - Add minimal tutorial

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 2 comments

#74 - Add minimal tutorial

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 2 comments

#73 - Potential issue displaying job progress

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

#73 - Potential issue displaying job progress

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

#72 - Clarify the non-mandatory dependencies

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

#72 - Clarify the non-mandatory dependencies

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

#71 - Fix docs version

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#71 - Fix docs version

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#70 - Add tutorial, update paper, link to examples

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 6 comments

#70 - Add tutorial, update paper, link to examples

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 6 comments

#69 - Review for JOSS

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

#69 - Review for JOSS

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

#68 - Update paper per review

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 4 comments

#68 - Update paper per review

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 4 comments

#67 - Extend CI

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#67 - Extend CI

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#66 - Change coverage settings

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#66 - Change coverage settings

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#65 - Add explicit check for singular matrices

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#65 - Add explicit check for singular matrices

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#64 - Fix badges in README

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#64 - Fix badges in README

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#63 - CI broken

Issue - State: closed - Opened by lilyminium almost 3 years ago

#63 - CI broken

Issue - State: closed - Opened by lilyminium almost 3 years ago

#62 - Default to tests running without QCFractal

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#62 - Default to tests running without QCFractal

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#61 - Add notes about conda install

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#61 - Add notes about conda install

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#60 - Rearrange code to avoid RDKit, Psi4 and QCFractal where possible

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

#60 - Rearrange code to avoid RDKit, Psi4 and QCFractal where possible

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

#59 - Rename configured classes and RespOptions variable

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 3 comments
Labels: release-0.3

#59 - Rename configured classes and RespOptions variable

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 3 comments
Labels: release-0.3

#58 - Add more detail to documentation

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#58 - Add more detail to documentation

Pull Request - State: closed - Opened by lilyminium almost 3 years ago - 1 comment

#57 - Remove doi prefix from paper references

Pull Request - State: closed - Opened by lilyminium almost 3 years ago

#57 - Remove doi prefix from paper references

Pull Request - State: closed - Opened by lilyminium almost 3 years ago

#56 - Rename config classes

Issue - State: closed - Opened by lilyminium about 3 years ago
Labels: design

#56 - Rename config classes

Issue - State: closed - Opened by lilyminium about 3 years ago
Labels: design

#55 - Rename variables

Issue - State: closed - Opened by lilyminium about 3 years ago - 1 comment
Labels: design

#54 - SMILES representation of charge constraints

Issue - State: open - Opened by lilyminium about 3 years ago

#54 - SMILES representation of charge constraints

Issue - State: open - Opened by lilyminium about 3 years ago

#53 - Split slow and fast tests

Pull Request - State: closed - Opened by lilyminium about 3 years ago - 1 comment

#53 - Split slow and fast tests

Pull Request - State: closed - Opened by lilyminium about 3 years ago - 1 comment