Loris Ercole

Sure @sphuber. I've done the rebase. What kind of tests should I add? I see there is already something in [tests.orm.data.test_data.py](https://github.com/aiidateam/aiida-core/blob/c817021b73cc874a87348948b04eace2ba0900b6/tests/orm/data/test_data.py). Maybe we should test these methods to extract data...

I added some tests for `TrajectoryData`. I test the `get_step_data`, `get_step_structure`, and `get_index_from_stepid` methods. Are these enough or are there other methods that should be tested? To compare arrays (positions/velocities/cells)...

I added the optional parameter `custom_cell` to `TrajectoryData.get_step_structure`, that allows one to override the cell of the structure that is be extracted from a `TrajectoryData`. If omitted, the cell will...

Yes, I understand your worries, but there are cases where this would result in several benefits. Of course the user must know what they are doing. I originally found this...

The content of the default bin format is simply an object with those attributes. However, I would also avoid splitting the binary output in many files: it does not make...

It seems to be a problem with the flags used by Cmake to compile these modules. The `-cpp` flag was not used.

Hi @kszenes , thanks for our help! It might be an issue with my compiler (I am actually using spack to build qcmaquis, so it takes care of setting up...

Yes, actually there is already a recipe available here: https://github.com/spack/spack/blob/develop/var/spack/repos/builtin/packages/scine-qcmaquis/package.py I am going to push a PR to update it and add this patch with it.

Hi @DavideTisi! This is an old issue, but it may still be relevant in SporTran 1.0 since the core modules have not changed. I understand what happens, but it is...