Commits · 334c503f29b7186825922422f8bdcca18f6a603f · AK Krewald / BCTC Supplements

Nov 20, 2024
- Finish week 6 · 334c503f
  moritz.buchhorn authored 3 months ago
  
  334c503f
Nov 19, 2024
- Added methanol structure for rotation · b6b57a99
  moritz.buchhorn authored 3 months ago
  
  b6b57a99
- Added xyz files for reform gas reaction · 507c96ea
  moritz.buchhorn authored 3 months ago
  
  507c96ea
Nov 13, 2024
- Intro on week 6 · dd85dabb
  moritz.buchhorn authored 4 months ago
  
  dd85dabb
- Simplified · 94dd45aa
  moritz.buchhorn authored 4 months ago
  
  94dd45aa
- Last update on week 5 · 2fff99ec
  moritz.buchhorn authored 4 months ago
  
  2fff99ec
- Put necessary modules in directory · f7735180
  moritz.buchhorn authored 4 months ago
  
  f7735180
Nov 12, 2024
- Large part of week 5 notebook done · 8a0c1747
  moritz.buchhorn authored 4 months ago
  
  8a0c1747
- Minor changes · d5a79b0b
  moritz.buchhorn authored 4 months ago
  
  d5a79b0b
- Minor updates · c58bdd43
  moritz.buchhorn authored 4 months ago
  
  c58bdd43
Nov 11, 2024
- Cleanups in the viewer code · 3727368c
  moritz.buchhorn authored 4 months ago
  
  3727368c
- Working animation with mode vectors · b97c233b
  moritz.buchhorn authored 4 months ago
  
  b97c233b
Nov 08, 2024
- Added animation option · 169dd2a7
  moritz.buchhorn authored 4 months ago
  
  169dd2a7
Nov 07, 2024
- Add Trajectory constructor from orca output file · f3e620cc
  moritz.buchhorn authored 4 months ago
  
  f3e620cc
- Fixed an off-by-one error · 7c0b7189
  moritz.buchhorn authored 4 months ago
  
  7c0b7189
- Added a working trajectory viewer on the first try! · 777d8f9d
  moritz.buchhorn authored 4 months ago
  
  777d8f9d
- Added creation script for week 2 · 00a64da8
  moritz.buchhorn authored 4 months ago
  
  00a64da8
Nov 06, 2024
- Added orca to path on the jupyterhub · 66e577f2
  moritz.buchhorn authored 4 months ago
  
  66e577f2
- Finalized week 4 · 83514e65
  moritz.buchhorn authored 4 months ago
  
  83514e65
Oct 23, 2024
- Small changes · 53895a15
  moritz.buchhorn authored 4 months ago
  
  53895a15
Oct 22, 2024
- Added picture and removed small question · 690b2716
  moritz.buchhorn authored 4 months ago
  
  690b2716
- Change to ORCA for week 2 · fcfbf1f6
  moritz.buchhorn authored 4 months ago
  
  fcfbf1f6
Oct 16, 2024
- Updated gitignore · 4969d05d
  moritz.buchhorn authored 5 months ago
  
  4969d05d
- Finalized week1 · b9259092
  moritz.buchhorn authored 5 months ago
  
  b9259092
- Working version with a simple molecule viewer · 823cee04
  moritz.buchhorn authored 5 months ago
  
  823cee04
- Rests · 3d91204b
  moritz.buchhorn authored 5 months ago
  
  3d91204b
Oct 15, 2024
- Added tables and text · 354fd339
  moritz.buchhorn authored 5 months ago
  
  354fd339
- Start molecule viewer functionality · 0675d3c1
  moritz.buchhorn authored 5 months ago
  
  0675d3c1
Oct 14, 2024
- Update gitignore · 79fbc521
  moritz.buchhorn authored 5 months ago
  
  79fbc521
- First draft on week 4 · ca91349d
  moritz.buchhorn authored 5 months ago
  
  ca91349d
- Update gitignore · c1b85bd4
  moritz.buchhorn authored 5 months ago
  
  c1b85bd4
- Merge branch 'week2' into 'main' · e50f5fd2
  Buchhorn, Moritz authored 5 months ago
  
  Week2 See merge request !2
  e50f5fd2
Oct 11, 2024
- Merge branch 'week1' · 2513cba0
  moritz.buchhorn authored 5 months ago
  
  2513cba0
- Small changes · dfe94011
  moritz.buchhorn authored 5 months ago
  
  dfe94011
- Small changes · b74277c0
  moritz.buchhorn authored 5 months ago
  
  b74277c0
Oct 09, 2024
- Some basic interactions with scf.py · b780462b
  moritz.buchhorn authored 5 months ago
  
  b780462b
- Put scf code into python script · 1791295c
  moritz.buchhorn authored 5 months ago
  
  1791295c
- First stub for the week 2 notebook · f8c06aef
  moritz.buchhorn authored 5 months ago
  
  f8c06aef
- Update gitignore · 661cd898
  moritz.buchhorn authored 5 months ago
  
  661cd898
Oct 08, 2024
- Some notes to week 2 · 7a46a748
  moritz.buchhorn authored 5 months ago
  
  7a46a748