Patrick Seewald

Introduce automatic splitting of long lines

6

It's a useful feature and should not be too hard to implement

There are two different testing mechanisms in place: 1) unit tests (hard-coded Fortran snippets) 2) testing by cloning Fortran projects For 1) non-default command line options can be tested, but...

...by not overriding n or more consecutive whitespace characters. The number n (by default n=2) should be a command line option. For discussion, see #12 and #29

testing with valgrind and/or without optimizations

5

Is there any reason why we don't test automatically with valgrind anymore? If we accumulate memory issues due to missing testing it will get harder in the future to fix...

A few things in the [tensor API](https://github.com/cp2k/dbcsr/blob/develop/src/tensors/dbcsr_tensor_api.F) should be improved: - [ ] document preconditions (e.g. `dbcsr_t_contract` requires that tensors have the same block sizes but `dbcsr_t_copy` does not) -...

Inefficiencies with large memory pools

1

I ran into this issue when testing cp2k/cp2k#581 which is mainly based on DBCSR tensors. After contraction of large tensors, DBCSR multiplication of much smaller matrices takes much more time...

I open this issue to discuss how the distribution of DBCSR matrices/tensors should be handled. If possible, DBCSR should provide a default distribution that gives reasonably good load balance for...

If user forgets to call `dbcsr_init_lib`, he will not get a meaningful error message (but `dbcsr_mm` will crash). So we need a check for that.

Looking for collaborator(s) to maintain fprettify

20

I'm looking for collaborators who'd like to help me maintain this repository. Since I'm no longer an active Fortran developer, I'd like to slowly handover this project. If you're interested,...

The current testing mechanism is hard to maintain and should be simplified: - [x] separate unit tests from tests acting on external Fortran code - [ ] Create at least...