Commits

Branch selector

 master

User selector

All users

Datepicker

All time

Commit History

Commits on Jun 16, 2025

• Fixing bug in Psi4 Torsion constraints

  swheele2

  committed
  d59c6b6

  Copy full SHA for d59c6b6

Commits on Jun 15, 2025

• fix AnyTransitionMetal finder bug in split basis

  ajs99778

  committed
  8c2d0ef

  Copy full SHA for 8c2d0ef

• Fixing docstring format

  swheele2

  authored
  95ce69b

  Copy full SHA for 95ce69b

• Clarifying parameters for submit

  swheele2

  authored
  75d7f4a

  Copy full SHA for 75d7f4a

Commits on Jun 11, 2025

• Fixing handling of PSI4_BEFORE_JOB options

  swheele2

  committed
  96d3639

  Copy full SHA for 96d3639

Commits on Jun 10, 2025

• Merge remote-tracking branch 'refs/remotes/origin/master'

  ajs99778

  committed
  9241c67

  Copy full SHA for 9241c67

• can split cartesian coordinates into x y and z

  ajs99778

  committed
  9c1d218

  Copy full SHA for 9c1d218

Commits on Jun 1, 2025

• Update README.md

  swheele2

  authored
  995f08b

  Copy full SHA for 995f08b

Commits on May 30, 2025

• added e notation flag to printInfo and fixing archive parsing

  ajs99778

  committed
  af0618b

  Copy full SHA for af0618b

Commits on May 9, 2025

• RMSD_permute tries smaller groups first

  ajs99778

  committed
  763cdeb

  Copy full SHA for 763cdeb

Commits on May 5, 2025

• differentiating common and uncommon ring confs

  ajs99778

  committed
  dfe1fbd

  Copy full SHA for dfe1fbd

Commits on Apr 30, 2025

• fixing some issues with gaussian stability analysis and multiple links

  ajs99778

  committed
  e2a7c58

  Copy full SHA for e2a7c58

Commits on Apr 29, 2025

• Merge branch 'master' of https://github.com/QChASM/AaronTools.py

  ajs99778

  committed
  ead9a77

  Copy full SHA for ead9a77

• fixing some issues with orca soc parsing

  ajs99778

  committed
  e666a97

  Copy full SHA for e666a97

Commits on Apr 16, 2025

• change_angle was ignoring as_group=False

  swheele2

  authored
  62e8f35

  Copy full SHA for 62e8f35

Commits on Apr 8, 2025

• fixing issues with parsing orca soc stuff

  Show description for 6a82f40
  ajs99778

  committed
  6a82f40

  Copy full SHA for 6a82f40

Commits on Apr 2, 2025

• Merge branch 'master' of https://github.com/QChASM/AaronTools.py

  ajs99778

  committed
  f744696

  Copy full SHA for f744696

• updated list of orca functionals

  ajs99778

  committed
  12859f4

  Copy full SHA for 12859f4

Commits on Apr 1, 2025

• Merge branch 'master' of https://github.com/QChASM/AaronTools.py

  landreola

  committed
  c887caf

  Copy full SHA for c887caf

• commented out the bad geometry import in fileIO

  landreola

  committed
  7964324

  Copy full SHA for 7964324

• fixing some things

  ajs99778

  committed
  70456a0

  Copy full SHA for 70456a0

Commits on Mar 31, 2025

• Merge branch 'master' of https://github.com/QChASM/AaronTools.py

  ajs99778

  committed
  06a8a11

  Copy full SHA for 06a8a11

• making sure more orca input is logged upon error

  ajs99778

  committed
  8bbaef9

  Copy full SHA for 8bbaef9

• fixed docstrings and some todos

  landreola

  committed
  873c904

  Copy full SHA for 873c904

• Merge branch 'master' of https://github.com/QChASM/AaronTools.py

  ajs99778

  committed
  66dc8d5

  Copy full SHA for 66dc8d5

• changes to ring conformers

  ajs99778

  committed
  1ab1622

  Copy full SHA for 1ab1622

Commits on Mar 20, 2025

• starting RMSD to consider equivalent atoms better

  ajs99778

  committed
  ae71038

  Copy full SHA for ae71038

Commits on Mar 12, 2025

• merging fix to linear angles

  Show description for 785f0c7
  landreola

  committed
  785f0c7

  Copy full SHA for 785f0c7

Commits on Mar 11, 2025

• Update job_types.py

  ajs99778

  committed
  c6310c4

  Copy full SHA for c6310c4

• fixing xtb torsion scans

  ajs99778

  committed
  acfcf55

  Copy full SHA for acfcf55

Commits on Mar 6, 2025

• Update geometry.py

  ajs99778

  committed
  1608055

  Copy full SHA for 1608055

• some performance changes to RIC and ring confs

  ajs99778

  committed
  d915bce

  Copy full SHA for d915bce

Commits on Mar 4, 2025

• fixing reordering atoms based on ranks

  ajs99778

  committed
  3fa152d

  Copy full SHA for 3fa152d

• starting cls for ring conformers

  ajs99778

  committed
  9373215

  Copy full SHA for 9373215

Commits on Feb 27, 2025

• Update internal_coordinates.py

  ajs99778

  committed
  8f43422

  Copy full SHA for 8f43422

Pagination

Previous

Next