Lester Hedges

Yes, that's a good idea, I'll look into expected failures with nose. I guess I might have to write a custom decorator since it only fails some of the time,...

Something like this, which is adatped from [here](https://stackoverflow.com/questions/9613932/nose-plugin-for-expected-failures): ```python import functools import nose def random_failure(test): @functools.wraps(test) def inner(*args, **kwargs): try: test(*args, **kwargs) except Exception: raise nose.SkipTest return inner ```

Just an update: This only happens if you disable buffering, i.e. by setting `buffered coordinates frequency` to zero, or equal to the number of moves per cycle. If it records...

We do provide some support for the CHARMM force field via `Sire.IO.CharmmPSF`. However, as with our other parsers, this also currently lacks support for CMAP records.

But another SOMD restriction is that the perturbable molecule is always the first molecule in the system, right? (It needs to be renamed as `LIG` and placed first.) This means...

Hi there, I'll take a closer look tomorrow, but since this a standalone script I can't foresee any issues. Just a couple of quick comments: - Do you have any...

Hi @SofiaBariami, I should hopefully be able to take a proper look at this tomorrow or Friday. > I wrote a unit test that generates amber files, calculates the energies...

Hi @SofiaBariami. Just to note that I've moved your QUBE tests to a separate feature branch [here](https://github.com/michellab/SireUnitTests/tree/feat_xml) and deleted them from devel. If you need to make edits, please do...

Hi there, There have been some recent updates to Sire to enable builds on ppc64le architectures, see [this](https://github.com/michellab/Sire/pull/315) pull request for details. I assume that this would work for building...

Hmmm, I've not used the INSTALL_INTO_ANACONDA approach, and I'm not sure it's valid given the changes to the way we build Sire. (It's now a self-contained conda app with no...