John Kitchin
John Kitchin
a static function to recommend parameter settings: encut, kpts, ismear, nbands, sigma based on the geometry and composition This function would scan POTCARs for encut recommendations, try to determine if...
curvefit in scipy makes it pretty easy to get confidence intervals, so i should put this in.
This would be a CACHE file that contains energies, forces, stress, and other simple data to speedup subsequent analysis
@torfjelde reported a long open time in files with many ref links (issue #961). I have confirmed this performance issue and am noting the issue here.
/Users/jkitchin/Dropbox/python/pycse/pycse-jb/pycse___python_computations_in_science_and_engineering/basic-python.ipynb: WARNING: Executing notebook failed: CellExecutionError [mystnb.exec] /Users/jkitchin/Dropbox/python/pycse/pycse-jb/pycse___python_computations_in_science_and_engineering/basic-python.ipynb:10002: WARNING: Document headings start at H2, not H1 [myst.header] /Users/jkitchin/Dropbox/python/pycse/pycse-jb/pycse___python_computations_in_science_and_engineering/basic-python.ipynb: WARNING: Notebook exception traceback saved in: /Users/jkitchin/Dropbox/python/pycse/pycse-jb/pycse___python_computations_in_science_and_engineering/_build/html/reports/basic-python.err.log [mystnb.exec] /Users/jkitchin/Dropbox/python/pycse/pycse-jb/pycse___python_computations_in_science_and_engineering/data-analysis.ipynb: WARNING: Executing notebook...
Or is this a library to read from them only?
How do you generate this: { $text: { $search: "coffee" } } in a query? I would have thought ("$text" . ("$search" . "coffee")) but it leads to: cl-ecase failed:...
I think button-lock-set-button is interacting with org-mode in a strange, and undesirable way. The issue is that in org-mode, if I have a python src block that uses a session,...
I find myself doing something like this a lot lately. I have a regexp with some groups in it that match text I want to make a button of, but...