Phillip Seeber

Test derivation can't be build, bash missing

7

I am trying to run nix-portable on our CentOS HPC cluster (`CentOS Linux release 7.6.1810 (Core)`, `Linux login01 3.10.0-957.1.3.el7.x86_64 #1 SMP Thu Nov 29 14:49:43 UTC 2018 x86_64 x86_64 x86_64...

Nix build

6

Currently the Haskell bindings are a little bit difficult to access with Nix. This is some work to build the tensorflow bindings with Nix and provide an overlay via a...

Tensorflow 2.9 Compatibility

1

I am trying to get tensorflow bindings working in my Haskell project, that due to its complex dependencies is mainly built with Nix. In #277 I've started to write some...

Install Nix package manager

2

It would be great if the Docker image would come with a multi user installation the Nix package manager and language. (https://nixos.org/manual/nix/stable/installation/installing-binary.html#multi-user-installation). It would give access to the large nix...

XTB 6.4.1 -> 6.5.1

3

Update to the most recent XTB version with many new features and bugfixes. XTB now requires 2 new dependencies: - mctc-lib to unify input file parsing between different Grimme group...

Exatensor, here we are! Unfortunately now requires Cuda. Then again its a library for computations on GPUs, so that's probably fair. Unfortunately it breaks linking in DIRAC, as this misses...

- Cleanup of nix files - direnv+flake integration - lock update: XTB 6.4 -> 6.5, addition of Mopac

Recursive Micro-Cycle Scheme

1

The current (0.7.6.post1) implementation of the microcycle follows the scheme: ```python while (not isOptimised(layer[n])): for i in range(1, n): while(not isOptimised(layer[i])): optStep(layer[i]) optStep(layer[i]) ``` instead I suggest a scheme more...

test suite of a source build fails for 6.7.0

5

**Describe the bug** xTB 6.7.0 fails 4 test cases (`10 - xtb/gfn1`, `11 - xtb-gfn2`, `13 - xtb/hessian` and `17 - xtb/oniom`) with large numerical deviations. Building with: * tblite,...

Adds another cabal flag for MVAPICH3 support. In MVAPICH3 the pkg-config name was changed from `mvapich2` to merely `mvapich`, so not both versions can simultaenously be handled by the same...