Jan Janssen

Remove --oversubscribe

1

this option is OpenMPI specific and does not work with MPICH

As implemented in https://github.com/lammps/lammps/pull/3984

Allow switching between MPI and srun as backends

1

## Summary by CodeRabbit - **New Features** - Introduced an optional parameter `use_srun` to enhance control over task execution in simulation environments. This allows users to optionally utilize `srun` for...

Error: 'tperce' at (1) is not a member of the 'timer_status_t' structure

1

I currently try to build a conda package using gfortran, but I get the following error message: https://github.com/conda-forge/staged-recipes/pull/10428 ``` [ 45%] Building Fortran object src/CMakeFiles/progress.dir/prg_timer_mod.F90.o /home/conda/staged-recipes/build_artifacts/qmd-progress_1576208097550/work/src/prg_timer_mod.F90:336:132: write(*,10) ptimer(i)%tname, ptimer(i)%tcount, ptimer(i)%tsum/float(ptimer(i)%tcount),...

Is it possible to simplify the installation with a package manager like conda?

1

While reading through the mala installation documentation, I was wondering if a package manager like conda could be used to simplify this installation. With all three components, mala, lammps and...

Define dependencies in submission script

1

## Summary by CodeRabbit - **New Features** - Enhanced job submission functionality to support job dependencies. - **Bug Fixes** - Improved handling of job dependency lists in submission templates. -...

The newline character in patches are converted from \r\n to \n when recipes are transferred from staged-recipes to feedstocks

1

### Conda-forge documentation - [X] I could not solve my problem using the conda-forge documentation. ### Issue The recipe for `playwright-python` worked in `staged-recipes`: https://github.com/conda-forge/staged-recipes/pull/26597 After it was merged to...

Add MacOS X tests

2

## Summary by CodeRabbit - **New Features** - Expanded continuous integration testing to support both macOS and Ubuntu operating systems, enhancing compatibility. - Introduced a flexible matrix strategy for Python...

Add vasp_function() - use VASP job in a functional approach

1

Currently missing features: * restart files are not yet implemented. * setting pseudo potentials