i-pi-dev_archive
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lab-cosmo
Development version of i-PI
The whole input generation method should be bug-checked. [from TODO file]
I suggest to add the following lines: dir_root = os.path.realpath( os.path.join(os.path.dirname(os.path.realpath(**file**)), '..')) if not dir_root in sys.path: sys.path.insert(0, dir_root) to all scripts in the bin folder, not only the main...
The read-only flag here: https://github.com/ceriottm/i-pi-dev/blob/f5817d977fc4f8ead76b768d90fcb2357ceabe05/ipi/utils/depend.py#L690 is generally a good idea, as the output of `depstrip` is a bare Numpy array and should not be modified, as that bypasses the depend...
The replay ensemble should be able to take a set of trajectory files, one for each bead, rather than a single file with all the beads. This way, normal output...
When IO tests fail, the files `tests/test.pos_1.pdb` and `tests/test.pos_1.xyz` can be left in the working tree. The easiest way to do it is probably using `with_setup` and making sure the...
Do we at some point want to transition to having the documentation in Sphinx? I think it would be a good idea. It allows the mixing of automatic and hand-written...
This should include small test files to process and a way to run the tests automatically with the others.
List developers in an `AUTHORS` file in the root. Possibly we can have separate lists for regular developers and contributors, who perhaps make a small drive-by contribution or fix a...