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**Snakemake version**
5.19.3
**Describe the bug**
When using `envmodules:` with a toolchain other then the one snakemake is using, snakemake is unable to find the Python shared object files belon…
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Adding extra rows and columns to the Hamiltonian (and overlap) matrices will enable better, more efficient use of ScaLAPACK.
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Increasing the system size I get:
```
[15]PETSC ERROR: --------------------- Error Message --------------------------------------------------------------
[15]PETSC ERROR: No support for this operat…
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Hi, I'm new to CSP, I installed CrySPY and try to reproduce some example. I choosed the VASP_qsub_EA_Na8Cl8 example, but I found the POTCAR in the calc_in folder is empty, when I submit an job, there …
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One use case I'd like to see work is to have a version of Python that works properly with virtualenv without
after compiling Python with --rpath I can see that RPATH is set with readelf:
> 0x…
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It looks like several of the BLAS methods currently only support element-wise matrices as arguments, and do not support block-wise matrices.
Functions I particularly care about are:
* `Hadamard`
…
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**Describe the error**
I install firedrake via following the steps:
curl -O https://raw.githubusercontent.com/firedrakeproject/firedrake/master/scripts/firedrake-install
python3 firedrake-install
…
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### Steps to reproduce the issue
Build the following Dockerfile:
```
# Build stage with Spack pre-installed and ready to be used
FROM spack/ubuntu-jammy:latest as builder
# What we want to …
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@dpo: I was discussing adding a toolchain for MPI libraries that is based on MPICH rather than OpenMPI with @sjackman.
I wanted to check with you first as to whether or not it would be acceptable t…
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I'm facing an issue with Python and ncurses. When I use a ncursesw function like `get_wch` it's not found, but it works with the system Python:
```
$ ml Python/3.6.6-foss-2018b
$ ml
Currently …