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Academic Year 22-23 cleanup #12

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merged 12 commits into from
Oct 3, 2022
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@tovrstra tovrstra commented Oct 1, 2022

TODO

  • Update pre-commit to newer tools and newer versions of tools
  • Remove redundancies in documentation
  • Remove detailed instructions for VSC account. (SSH key no longer required)
  • Remove horribly outdated instructions for Google Colab.
  • Switch to Mamba-forge (much faster and fewer issues with dependencies)
  • Remove outdated FAQ item.
  • Get install on VSC to work
  • Test on Windows
  • Test on macOS
  • Do non-UGent VSC users have access to OnDemand Jupyter Notebooks?

Documentation in this PR can be easily viewed here.

@tovrstra tovrstra changed the title Ay 22 23 cleanup Academic Year 22-23 cleanup Oct 1, 2022
@jeveki
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jeveki commented Oct 3, 2022

Openmm broken on Windows:

Error message:
(py39openmm) C:\Users\jelle>python -m openmm.testInstallation
Traceback (most recent call last):
File "C:\Users\jelle\mambaforge\envs\py39openmm\lib\runpy.py", line 188, in _run_module_as_main
mod_name, mod_spec, code = _get_module_details(mod_name, _Error)
File "C:\Users\jelle\mambaforge\envs\py39openmm\lib\runpy.py", line 111, in get_module_details
import(pkg_name)
File "C:\Users\jelle\mambaforge\envs\py39openmm\lib\site-packages\openmm_init
.py", line 19, in
from openmm.openmm import *
File "C:\Users\jelle\mambaforge\envs\py39openmm\lib\site-packages\openmm\openmm.py", line 13, in
from . import _openmm
ImportError: DLL load failed while importing _openmm: The specified module could not be found.

Relevant issues:
openmm/openmm#3618
uibcdf/PyUnitWizard#22

@tovrstra tovrstra merged commit 7c33d44 into molmod:master Oct 3, 2022
@tovrstra tovrstra deleted the ay-22-23-cleanup branch October 3, 2022 16:38
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2 participants