Evan Walter Clark Spotte-Smith, PhD
Evan Walter Clark Spotte-Smith, PhD
Adding another example upon encouragement from @mkhorton. Just tried using the PointGroupAnalyzer on the following molecule: 5 Li1 C2 O2 O 1.466022 0.260061 0.857948 C 1.199389 0.074416 2.036307 C 0.920374...
Ah, I should have mentioned in my original post. This was with eigen_tolerance=0.000001 (trying to ensure that there wouldn't be issues with tolerance as the original issue mentioned). That is...
I will unfortunately also have to decline, but I have an alternate reviewer for you: @rdguha1995.
Hey @janosh @mkhorton @shyuep, I believe this is ready to be merged.
Hello. Is this feature under active development, or are you still waiting for assistance? A native Python transition-state optimization algorithm would be greatly helpful for my research, and I would...
Excellent! I'll begin work and let you know what problems, if any, I encounter.
This is still WIP (will be contributing to it this week), but it'd be helpful at this point to have folks' eyes on it. @munrojm @orionarcher
Yo @tschaume @yang-ruoxi @tsmathis, can this be merged?
To @tsmathis: 1. Since the enums get auto-generated, I figured there was no need for changes made to them to get pushed. If you want the line removed from .gitignore,...
I just added HashQuery to the summary resource, which means that we should add an index to `coord_hash` in addition to `species_hash`. Otherwise, yeah, everything should be covered.