Ondrej Marsalek
Ondrej Marsalek
In the toolchain, when MKL is available and its ScaLAPACK is found, Netlib ScaLAPACK is not disabled and still gets installed. The script `scripts/install_mkl.sh` writes `with_scalapack="__DONTUSE__"` into `build/setup_mkl` but as...
Exit file is removed once used. Code structure is improved to remove code duplication - only `Softexit` performs checking. As a bonus, we now also check for the file `EXIT_`...
I am looking at some issues with propagation accuracy and this is useful to have. The same can be achieved by using PA-CMD and manually putting in omega_n as the...
Because the repository never forgets, it easily bloats with data that is checked in and then removed again. Currently, it has around 220 MB, while the working tree is only...
Let us double check that a dual GPL and MIT license is how we want to release. The beginning of the accepted answer below suggests that having GPL allows derivative...
I propose that we represent the input file structure internally as Python dictionaries (and lists or single values where appropriate). I also think this should be combined with the idea...
I think the tools can be combined, as they do the same thing. The PDB with connectivity is only really needed as a single frame (would be an optional extra...
Work in progress, do not merge. This adds documentation in Sphinx. The idea is to combine both hand-written and automatic documentation to replace the LaTeX manual. If a PDF is...
Title says it all. Once the EXIT file triggers an exit, it should be deleted.
It was a no-op until recently, with no apparent ill effects.