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Quantum-Dynamics-Hub / libra-code

https://quantum-dynamics-hub.github.io/libra/index.html
GNU General Public License v3.0
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The MD tutorial files in tests/test_md are not updated #117

Closed MrigankaParasar closed 3 years ago

MrigankaParasar commented 3 years ago

The details are attached in a pdf file : Libra Molecular Dynamics Error.pdf

alexvakimov commented 3 years ago

Hi Mriganka,

Thank you for reporting this problem. It originates from couple reasons: a) Python 2 to Python 3 transition was made, but this tutorial/example (potentially with others) was not yet updated; b) some of the functions changed their signatures since the time the examples were first published.

I have just implemented these corrections and it runs on my system. Please update your code to the latest version on the devel branch (just git pull origin devel, while being on the devel branch locally). You don't need to recompile Libra itself - my commit just changes the example files.

Please let me know how it goes. Also, please don't hesitate to open issues if you run into other problems.

Best, Alexey

MrigankaParasar commented 3 years ago

Thank you. The code ran successfully.