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Commits on Dec 12, 2024

• Adds Translators to xarray_wrappers.py

  NVJY

  committed
  90b9089

• Merge pull request Auto-Mech#593 from avcopan/dev

  Show description for b2e7b12
  avcopan

  authored
  b2e7b12

• Fix: Stop including strained structures by default

  Show description for 16683a4
  avcopan

  committed
  16683a4

• Fix: Never include bad ring migrations

  Show description for d86e872
  avcopan

  committed
  d86e872

• Fix: Stereo correction for ring H-migrations

  Show description for 9ed1554
  avcopan

  committed
  9ed1554

Commits on Dec 6, 2024

• Merge pull request Auto-Mech#592 from avcopan/dev

  Show description for 16f49d5
  avcopan

  authored
  16f49d5

• New: Functions for working with formulas

  avcopan

  committed
  c8e489f

Commits on Dec 5, 2024

• Merge pull request Auto-Mech#591 from avcopan/dev

  Show description for d36603b
  avcopan

  authored
  d36603b

• New: Allow None values in formula

  avcopan

  committed
  a2515df

Commits on Dec 4, 2024

• Merge pull request Auto-Mech#590 from NVJY/dev

  Show description for 5a89ff8
  NVJY

  authored
  5a89ff8

• Fixed ktp_xarray/__init__.py

  NVJY

  committed
  d0b03a5

• Fixed xarray_wrappers.py and test, removed demos

  NVJY

  committed
  75ef1c9

• Merge pull request Auto-Mech#588 from NVJY/dev

  Show description for 99b961f
  NVJY

  authored
  99b961f

• Adding __init__.py to ktp_xarray folder

  NVJY

  committed
  cedb7fb

• Merge pull request Auto-Mech#587 from NVJY/dev

  Show description for fa8a755
  NVJY

  authored
  fa8a755

• Added New xarray wrapper and Test Files

  NVJY

  committed
  5837f37

Commits on Dec 2, 2024

• Merge pull request Auto-Mech#586 from avcopan/dev

  Show description for 84179be
  avcopan

  authored
  84179be

• Parametrizes up some AMChI tests

  avcopan

  committed
  53242a6

• Fix: RDKit geometry generation for tricky cases

  Show description for 157bfa4
  avcopan

  committed
  157bfa4

• Merge pull request Auto-Mech#585 from avcopan/dev

  Show description for 6214499
  avcopan

  authored
  6214499

• Fix: Handling of multiple bridgehead atoms

  Show description for c35b1c8
  avcopan

  committed
  c35b1c8

• Fix: Canonical direction determination edge case

  Show description for 81a4d4a
  avcopan

  committed
  81a4d4a

• Merge pull request Auto-Mech#584 from avcopan/dev

  Show description for ae8d6f7
  avcopan

  authored
  ae8d6f7

Commits on Nov 29, 2024

• Fix: Stereo handling for double bridgehead case

  Show description for d0c4ac6
  avcopan

  committed
  d0c4ac6

Commits on Nov 25, 2024

• Merge pull request Auto-Mech#582 from andrydella/dev

  Show description for 3095b1a
  avcopan

  authored
  3095b1a

Commits on Nov 4, 2024

• Removed floats comparison from test_rings

  andrydella

  committed
  28f311e

• Fixed comment to ring_dihedrals function

  andrydella

  committed
  b2a9770

• Fix: samples_ang_dih, do not add dih to ring_tors_dct if it doesn't exist in zmat

  andrydella

  committed
  11d7bae

• Removed print statement in reasonable_repulsion_potential

  andrydella

  committed
  412d319

Commits on Nov 1, 2024

• Merge pull request Auto-Mech#581 from avcopan/dev

  Show description for 7269c5e
  avcopan

  authored
  7269c5e

• New: Function for cleaning TS zmat from zrxn

  avcopan

  committed
  ffbe0f9

Commits on Oct 29, 2024

• Merge pull request Auto-Mech#580 from avcopan/dev

  Show description for f459d5d
  avcopan

  authored
  f459d5d

Commits on Oct 28, 2024

• Fix: Allow signed integers for adj. list charge

  avcopan

  committed
  0d218b9

• Merge pull request Auto-Mech#579 from avcopan/dev

  Show description for 14b00f8
  avcopan

  authored
  14b00f8

Commits on Oct 25, 2024

• Fix: Tricky single-atom stereocenter corrections

  Show description for e2ca25b
  avcopan

  committed
  e2ca25b

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