Mopac-step

Latest version: v2024.3.17

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2024.3.17

* Updated the installation to reflect the new way to install SEAMM plug-ins to support
both Conda and Docker

2024.1.16 -- Added support for containers.
* Added access to the new PM6-ORG parameterization and made it the default, though PM7
is still preferred for materials simulation. PM6-ORG handle organic and biomolecules
well.
* Made the Lewis structure analysis more robust and added information to the output.
* Provided an option for the Lewis structure calculation to set the charge of the
system to that calculaed by the Lewis structure.
* Added support for containers
* Made default to run serially, since parallel doesn't provide much benefit.
* Fixed bug in analysis if optimization doesn't converge.

2023.12.18

* Added a flag to prepare the input but not run the calculation.

2023.11.15

* Added PM6-ORG Hamiltonian to options
* Added other new data types for the AUX file.

2023.11.14

* MOPAC v2022.1.0 added GRADIENT_NORM_UPDATED to the AUX file. This updates adds it to
the results recognized by the plug-in

2023.10.30

* Adds IUPAC names, InChI and InChIKey as possible names for configurations
* Cleaned up output to be properly indented and laid out.

2023.8.30

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