nomad-coe / nomad

NOMAD lets you manage and share your materials science data in a way that makes it truly useful to you, your group, and the community.
https://nomad-lab.eu
Apache License 2.0
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Bump mdtraj version from 1.9.6 to 1.9.9 #82

Open berquist opened 9 months ago

berquist commented 9 months ago

An extension of https://github.com/nomad-coe/nomad/issues/81. Running the dev env script, this time on the develop branch, was still giving a Cython-based compilation problem that isn't interesting but I've attached if anyone wants to see it. It looks like the problem was solved in https://github.com/mdtraj/mdtraj/pull/1801.

setup_dev_env.sh works after this, but I haven't run the tests.

mdtraj_compilation_error.txt