Nix-QChem/NixOS-QChem

Issues

• Package graci

  #445 opened 4 months ago by markuskowa
  1

• Github action for checking install.sh

  #442 opened 4 months ago by markuskowa
  0

• Update eT to latest development version

  #444 opened 4 months ago by markuskowa
  0

• Create a template for flakes with sane defaults

  #443 opened 4 months ago by markuskowa
  0

• Evaluation failures on unstable: theodore, cclib

  #345 opened 6 months ago by markuskowa
  1

• release.nix not working

  #410 opened 6 months ago by alejandrogallo
  1

• Broken packages with latest nixpkgs master

  #388 opened 7 months ago by markuskowa
  12

• Psi4 fails with missing python deps

  #379 opened 9 months ago by sheepforce
  3

• Manual build(s) / Cachix pins

  #296 opened a year ago by FurstPlattner
  4

• pysisyphus is broken on master (xtb interface)

  #316 opened a year ago by markuskowa
  1

• Dalton fails to build

  #313 opened a year ago by sheepforce
  3

• psi4: broken on nixpkgs-unstable lastest

  #303 opened a year ago by markuskowa
  2

• pegamoid, deprecated np.float

  #297 opened a year ago by ptrab
  1

• pysisyphus is broken on unstable

  #282 opened a year ago by markuskowa
  4

• Packages suitable for upstream nixpkgs

  #146 opened 3 years ago by markuskowa
  2

• Fallout from latest nixpkgs updates

  #262 opened a year ago by markuskowa
  10

• ChemPS2 build failure

  #261 opened a year ago by ryanswrt
  2

• VMD package broken in NUR

  #252 opened 2 years ago by Panadestein
  5

• Multiwfn Hash and Repo

  #239 opened 2 years ago by sheepforce
  2

• Python-2.7 retirement

  #241 opened 2 years ago by markuskowa
  2

• Retirement of python2.7

  #236 opened 2 years ago by markuskowa
  3

• Psi4 LibInt too low Angular Momentum

  #226 opened 2 years ago by sheepforce
  1

• python3.xtb-python broken on current master

  #220 opened 2 years ago by markuskowa
  4

• Fix fallout from gcc/gfortran-10 update

  #186 opened 2 years ago by markuskowa
  6

• Preparations for release 22.05

  #198 opened 2 years ago by markuskowa
  1

• Workaround for Python `packageOverrides`

  #183 opened 2 years ago by mcwitt
  7

• pysisyphus fails to build with nixpkgs-unstable

  #151 opened 3 years ago by markuskowa
  0

• calling xtb from orca

  #142 opened 3 years ago by ptrab
  0

• 21.11/psi4:

  #128 opened 3 years ago by markuskowa
  1

• pin nixpkgs version for the overlay

  #116 opened 3 years ago by markuskowa
  1

• Pysisyphus: QCEngine broke Turbomole

  #111 opened 3 years ago by sheepforce
  2

• How to define mpi as openmpi?

  #25 opened 3 years ago by aolasz
  3

• Mirror + CI/CD?

  #30 opened 3 years ago by sheepforce
  14

• Turbomole Broken with PatchELF

  #108 opened 3 years ago by sheepforce
  0

• python3.pysisyphus fails to build

  #105 opened 3 years ago by markuskowa
  1

• Performance Optimisations

  #100 opened 3 years ago by sheepforce
  5

• Make ORCA 4.2.1 available next to ORCA 5.0

  #96 opened 3 years ago by eljost
  2

• Packages to be moved to upstream nixpkgs

  #56 opened 3 years ago by markuskowa
  11

• 21.05 release branch

  #60 opened 3 years ago by markuskowa
  3

• AVX512 in openblas is broken

  #52 opened 3 years ago by markuskowa
  5

• Explicit MPI Binaries

  #24 opened 3 years ago by sheepforce
  2

• VMD Binaries

  #63 opened 3 years ago by sheepforce
  4

• Chemps2 Test

  #40 opened 3 years ago by sheepforce
  11

• Dalton: hash has changed

  #53 opened 3 years ago by markuskowa
  0

• PySCF tests fail

  #29 opened 3 years ago by sheepforce
  19

• Sharc v21

  #47 opened 3 years ago by ziechys
  6

• CP2K OMP Instability/Wrong

  #33 opened 3 years ago by sheepforce
  12

• Handling of configuration options and non-free packages

  #26 opened 3 years ago by markuskowa
  2

• Directory structure of the repository

  #36 opened 3 years ago by markuskowa
  0

• Molpro sha256

  #27 opened 3 years ago by sheepforce
  4