Chris Iacovella
Chris Iacovella
Make it clearer the purpose/role of tutorials, example workflows, and documentation, especially in the context of "how to get started." @bdice had some thoughts on how he restructured the hoomd...
As a new feature, we might want to write a simple function that checks for overlaps between two compounds. This would require knowledge of the characteristic diameter (and an option...
To aid in setting up SMARTS for force fields, it would be useful to have a function that will take a molecule and spit out the local environment of an...
This issue is to sketch out some ideas and start a discussion related to retrieving and saving datasets. This follows from some prior discussion during working group meetings. ### Local...
**Describe the bug** As I mentioned in the meeting the other day, I came across what I think is a few bugs in the records for the following single point...
This is related to the issue @jpotoff brought up. If you run energy minimization on a system containing water, the angles and bond distances in water will incorrect. The notebook...
This updates qcarchive_utils.py to be compatible with v0.5 of qcportal. Relates to issue #185 This code reproduces the same behavior as the prior implementation.
I'm working with an optimization dataset, where my intention is to utilize all the intermediate information (not just the final configuration/energy). Downloading the trajectory for a given record appears to...
**Is your feature request related to a problem? Please describe.** If I were to try to iterate over records and give a specification that does not exist in the record,...