Tags give the ability to mark specific points in history as being important
-
v3.0.6
Release: v3.0.6c8fec1b4 · ·This version includes several improvements, in particular for OpenMolcas interface and some utilites: - Minor improvements in cobramm-restart-md.py - Added text keyword (freezeH) for command 130 - Wigner sampling utility now can sample momenta only (no displacements) along desoired modes (low-freq. rotations) - OpenMolcas: RICD option is now default - OpenMolcas: basis set definition has been made case-insensitive - OpenMolcas: added functionalitiy to run Single-Point CASPT2 calculations directly from JobIph - OpenMolcas: JOBIPH file is now valid as restart filename - OpenMolcas: implemented the use of MULT=ALL in CASPT2 calculations
-
v3.0.5
Release: v3.0.554018456 · ·This version includes a totally renewed restart utility for surface hopping molecular dynamics, that allows for a restart using electronic amplitudes from the original simulation. This type of restart is only available from trajectories run with COBRAMM versions equal to or more recent than this release. Older simulations can always be restarted from a fully decohered state as in older COBRAMM versions)
-
v3.0.4
Release: v3.0.4958170dc · ·Improved utilities: - cobramm-wignersampling.py implements a more robust way to recognize the optimizer used for freq. calculation - cobramm-wignersampling.py input parameters are now saved to file sampling/cobramm_Wigner_input.txt for reproducibility - cobramm-wignersampling.py: frequencies are now always dumped to cobramm.xml (even when Gaussian is used) - cobrammview.py is now producing also mol2 files - cobramm-plot.py has an improved x labels spacing in plotting mode - cobramm-pop.py is now automatically detecting (and skipping) trajctories that died at step 0 (that are not anymore blocking the analysis) Other improvements and bug fixes: - removed buw with printout of vibrational frequencied in molden format - fixed bug with the detection of energy change of conv. criteria in geomeTRIC - improved handling of race conditions related to read/write EneGrad.json file in CobrammEngine.py - fixed bug with leaprc.DNA file in Amber24/25 - improved handling of geomeTRIC timeout error - improved management of geomeTRIC input/output/error files -
v3.0.3
Release: v3.0.335fa986e · ·- Common OpenMolcas basis set contractions are now available and can be used directly in basis keyword - Disk usage by Gaussian QM calculation reduced (rwf files are saved only when needed) - cobramm-solvatedchromo.py utilty has a new workflow (removed obabel dependency) and solvent library extended to dichloromethane
-
v3.0.2
Release: v3.0.290f893e5 · ·Working Turbomole interface. Improved utilities and new utilities. Fixed minor bugs.
-
3.0.1
Release: v3.0.1a432168a · ·- Added new key irc_direction (command 57) to control IRC from a TS - Improved optxg.py module for the creation of external optimizer input - Fixed bug with ORCA irc when irc_direction=both - keyword conv_set (command 48) extended to ORCA and Gaussian optimizers - Improved transientCalculator.py to reduce memory of PP calculations storage - Fixed bug in cobramm-PPspectrum.py tht did not produce gnuplot file - Improved cobramm-get-step.py utility to detect both compressed and uncompressed orbital files for restart
-
-
-
-
-
-
-
-