Ecosyste.ms: Issues

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GitHub / grimme-lab/gcp issues and pull requests

#28 - Increase test threshold

Pull Request - State: open - Opened by marcelmbn 2 months ago
Labels: build

#27 - Update CI and simplify platform and version matrix

Pull Request - State: open - Opened by marcelmbn 2 months ago - 1 comment
Labels: build

#26 - Unit tests break on `macos-14` using `gcc-14.2.0.1`

Issue - State: open - Opened by marcelmbn 2 months ago
Labels: bug

#24 - Basis number count for def1-TZVP seems switched

Issue - State: open - Opened by awvwgk 4 months ago
Labels: bug

#23 - No basis number count defined for hsv

Issue - State: open - Opened by awvwgk 4 months ago
Labels: bug

#22 - No emiss defined for pob-dzvp basis set

Issue - State: open - Opened by awvwgk 4 months ago
Labels: bug

#20 - PBEh-3c in ORCA 6 inconsistency with stand-alone

Issue - State: closed - Opened by maburs 5 months ago - 2 comments
Labels: bug

#19 - Number of declared basis functions seems inconsistent with the basis

Issue - State: closed - Opened by wjg3 about 1 year ago - 2 comments
Labels: bug

#18 - `-hess` flag seems to be ignored

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

#17 - HSE-3c parameterization differs from reference

Issue - State: open - Opened by TyBalduf over 1 year ago - 1 comment
Labels: bug

#15 - Add DLLExports for MSVC

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

#14 - added C-interface `c_gcp_call`

Pull Request - State: open - Opened by jkn93 about 2 years ago - 4 comments

#13 - Change license to LGPL-3.0-or-later

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

#12 - Add basis function count for def2-mTZVPP

Pull Request - State: closed - Opened by awvwgk almost 4 years ago - 1 comment

#11 - Enable coverage analysis

Pull Request - State: closed - Opened by awvwgk almost 4 years ago - 1 comment

#10 - Provide flag to enable damping for all methods

Issue - State: open - Opened by awvwgk almost 4 years ago
Labels: enhancement

#9 - Fix bug which unconditionally enables damping

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

#8 - results differ between classic and mctc

Issue - State: closed - Opened by loriab almost 4 years ago - 4 comments
Labels: bug

#7 - Update README with conda install instructions

Pull Request - State: closed - Opened by awvwgk almost 4 years ago
Labels: documentation

#6 - Include legacy command-line interface in build

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

#5 - Provide C API

Issue - State: open - Opened by awvwgk almost 4 years ago
Labels: enhancement

#4 - Package for conda-forge

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

#3 - Add meta data to fpm package manifest

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

#2 - Add r²SCAN-3c ChemRxiv reference

Pull Request - State: closed - Opened by awvwgk about 4 years ago
Labels: documentation

#1 - Add CI and update README

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