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Commits on Dec 18, 2024

• improved postprocess to ensure reading last structure

  juditzador

  committed
  67c6193

Commits on Dec 10, 2024

• Merge branch 'master' of github.com:zadorlab/KinBot

  juditzador

  committed
  7f8a597

• updated ring conformer routine to work with Sella

  juditzador

  committed
  ee2b56e

Commits on Nov 22, 2024

• version label update

  juditzador

  committed
  1d529a9

• update pyproject.toml

  juditzador

  committed
  56cab5c

Commits on Nov 17, 2024

• tighter BFGS convergence criteria

  juditzador

  committed
  1d5eb31

Commits on Nov 16, 2024

• restored all pattern hits while still allowing for equivalences in certain cases

  juditzador

  committed
  80402c7

Commits on Nov 13, 2024

• do not write xyz and traj

  juditzador

  committed
  b4f1ada

• reorient the whole fragment is selle vrctst tpl

  csoulie

  committed
  a53dd0b

Commits on Nov 4, 2024

• Merge branch 'master' of github.com:zadorlab/KinBot

  csoulie

  committed
  0682ed5

• small bug fixes for monoatomic fragments in vrctst

  csoulie

  committed
  a0aa9bb

Commits on Oct 29, 2024

• Merge branch 'master' of github.com:zadorlab/KinBot

  juditzador

  committed
  3d13896

• changed calcall to default for ts

  juditzador

  committed
  a45ab0a

Commits on Oct 28, 2024

• bug fix: reorder atoms moved before chemid check for frags

  csoulie

  committed
  5996583

Commits on Oct 18, 2024

• small bug in reaction generator

  csoulie

  committed
  502e334

Commits on Oct 17, 2024

• Reordering problems solved

  csoulie

  committed
  db2fe7e

Commits on Oct 16, 2024

• Update README.md

  juditzador

  authored
  a81f902

• Update README.md

  juditzador

  authored
  7eb7bb1

Commits on Oct 15, 2024

• Update for identical bimolecular products

  csoulie

  committed
  cc77e16

Commits on Oct 12, 2024

• update packaging files

  juditzador

  committed
  f5f3ce9

Commits on Oct 8, 2024

• Update README.md

  juditzador

  authored
  2b530ad

• Update README.md

  juditzador

  authored
  2b1696c

• Added recent references

  juditzador

  authored
  c6abcbd

• fix in vrctst scan, and in reordering of fragments

  csoulie

  committed
  aa926a8

• symmetric hom_sci fix

  juditzador

  committed
  cd9dc0b

Commits on Oct 7, 2024

• Merge branch 'master' of github.com:zadorlab/KinBot

  juditzador

  committed
  2c9d369

• pes does not crash with a single well

  juditzador

  committed
  8c580c2

Commits on Oct 3, 2024

• fixed reordering during fragment optimization

  csoulie

  committed
  28ba21f

Commits on Oct 1, 2024

• rotdPy dist re-added

  csoulie

  committed
  180c998

Commits on Sep 18, 2024

• pivots in bohr, reshape dist matrix, dist minus both pp_length

  csoulie

  committed
  6113eec

Commits on Sep 17, 2024

• mixed geom/homo strategy for pp placement

  csoulie

  committed
  8e8535b

• variance based selection of best atom for equivalent pivot points - no ideal

  csoulie

  committed
  72b44b2

Commits on Sep 8, 2024

• orbital analysis for pivot point orientation with selection of best atom from local integration

  csoulie

  committed
  8ce72d0

Commits on Aug 22, 2024

• corrected pp_table

  juditzador

  committed
  0931fd1

Commits on Aug 20, 2024

• Use different Objects for linear and nonlinear fragments when writing rotdpy input.

  cmartia

  committed
  f677e65

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