Aaron Virshup
Aaron Virshup
## Proposal - This is a follow-up to @rvolykh's proposal in #1403 - > AWS S3 has the support of Presigned Object URL and Azure Blob Storage has the support...
## Bug report #### Description TypeError when copying atoms out of a molecule then creating a new one #### Steps to reproduce ```python mol = mdt.from_smiles('[H][H]') atoms = mol.atoms.copy() atoms.append(mdt.Atom(1))...
## Bug report #### Description  #### Expected Appropriate exceptions for these situations #### Environment - `python --version` output: Python 3.5.2 :: Continuum Analytics, Inc. - `pip show moldesign nbmolviz...
PyCCC engines are basically `Executor`s, jobs are basically `Future`s, etc. Should get as close to the `concurrent.futures` abstract interfaces as possible. Also use more common terminology when possible - probably...
Versioneer, in checking for MDT's version number, causes these warnings to get spit into the logs: ``` ModuleNotFoundError: No module named 'nbformat' error: external filter moldesign/_notebooks/nbscripts/strip_nb_output.py failed 1 error: external...
Covalent, electrostatic, mechanical needed (initial NWChem targets)
Documentation is cleaned up and expanded. - [x] Clean up main page - 7c216b0420f2a11d128b102f91b54b035f25734b - [ ] Clean up and sort auto-generated API docs - WIP (finish sorting, check links)...
Need easy-to-follow instructions for preparing a dev environment. This would probably include: - pull MDT (and possibly nbmolviz and pyccc as well) - pip install -e any relevant packages -...
pyccc (both 0.6.5 and dev) reports that a job with status "failed" is "finished", and then throws an unrelated error when trying to get the job's results. It SHOULD report...
We measure temperatures are 10-20 degrees over the requested value for the OpenMM test cases (see tutorial 2 and example 1). This is likely a problem with our thermometer rather...