Ecosyste.ms: Issues

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GitHub / peterspackman/occ issues and pull requests

#22 - Add wolf potential matrix calculations.

Pull Request - State: closed - Opened by peterspackman about 1 month ago

#21 - Option for symmeterized/unsymmeterized interactions

Issue - State: closed - Opened by CrystalGrower 2 months ago - 1 comment

#20 - Dimer labels in CG net file

Issue - State: closed - Opened by CrystalGrower 2 months ago - 1 comment

#19 - Centroids to origin unit cell

Issue - State: closed - Opened by CrystalGrower 2 months ago - 1 comment

#16 - Error when trying to calculate cg energies for one CIF

Issue - State: closed - Opened by MilitaoLucas 7 months ago - 6 comments

#16 - Error when trying to calculate cg energies for one CIF

Issue - State: open - Opened by MilitaoLucas 7 months ago - 5 comments

#15 - Hang + crash in occ isosurface

Issue - State: open - Opened by peterspackman 7 months ago
Labels: bug

#15 - Hang + crash in occ isosurface

Issue - State: closed - Opened by peterspackman 7 months ago - 1 comment
Labels: bug

#14 - Solvation settings from gaussian input files

Issue - State: open - Opened by peterspackman 9 months ago
Labels: enhancement

#13 - Error when reading negative ion charge from Gaussian input

Issue - State: closed - Opened by alanliska 9 months ago - 3 comments

#12 - OCC - cross compilation for Android

Issue - State: closed - Opened by alanliska 9 months ago - 2 comments

#11 - Add `occ cube` subcommand, fixup and expand `occ isosurface`

Pull Request - State: closed - Opened by peterspackman 11 months ago

#10 - Gradients

Issue - State: open - Opened by peterspackman 12 months ago - 1 comment
Labels: enhancement

#9 - OCC CG values printed are the same

Issue - State: closed - Opened by NathandB94 about 1 year ago - 3 comments

#8 - occ-cg does not always find uc interactions

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

#7 - Density fitting + Parallel BLAS issues

Issue - State: open - Opened by peterspackman over 1 year ago

#6 - Segfault when supplying wrong dft grid options:

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

#5 - Add support for ECPs, using XTB binary for interaction energies

Pull Request - State: closed - Opened by peterspackman almost 2 years ago

#4 - Write initial documentation for release

Issue - State: open - Opened by peterspackman over 2 years ago
Labels: documentation

#3 - Allow mix of Spherical/Cartesian basis sets in pair energies

Issue - State: open - Opened by peterspackman over 2 years ago
Labels: enhancement, good first issue

#2 - Seminumerical exchange performance

Issue - State: open - Opened by peterspackman about 3 years ago
Labels: enhancement

#1 - Density fitting basis not used with solvent

Issue - State: closed - Opened by peterspackman about 3 years ago - 1 comment
Labels: bug