From e02f91ad06a86afc88f0b5bf856f4a2776f613a8 Mon Sep 17 00:00:00 2001 From: Juanvi Alegre-Requena Date: Wed, 24 Jul 2024 18:27:41 +0200 Subject: [PATCH] 1. Update version changes --- docs/Misc/versions.rst | 10 +++++++++- 1 file changed, 9 insertions(+), 1 deletion(-) diff --git a/docs/Misc/versions.rst b/docs/Misc/versions.rst index 517acaed..52bfb933 100644 --- a/docs/Misc/versions.rst +++ b/docs/Misc/versions.rst @@ -4,7 +4,15 @@ Versions ======== -Version 1.6.0 [`url `__] +Version 1.6.0 [`url `__] + - CSEARCH uses multithreading to accelerate jobs + - QDESP uses multithreading to accelerate jobs + - QDESCP now accepts multi-SMILES columns in CSV files + - CSEARCH now handles multiple metals without program interruption + - Check for N@@ or N@ in SMILES to avoid RDKit issues + - CSEARCH now performs conformational search only for unique SMILES to avoid redundant calculations + - QDESCP now automatically obtains SMARTS patterns from input files if no patterns are provided + - QDESCP now uses a single processor for xtb calculations to ensure reproducibility - Fixed bug in QCORR when analyzing TD-DFT, ONIOM and G4 calculations in Gaussian - CSEARCH is now compatible with mapped atoms - QPREP now warns if the level of theory is not defined in ORCA