A bash shell session under $HOME will start under the deployed instance.
#HOW TO INSTALL MOLDEN ON WINDOWS PLUS#
The container comes with all AutoMeKin's tools installed in $AMK plus vim, gnuplot and molden which can be run from the container. Return to your user account and run the auto installer again.Ĥ) Once the above steps are completed, singularity will be installed under $/software in bash shell script syntax and an instance of the container will be started using a sandbox image deployed under /tmp/selfextract.XXXXXX folder (where XXXXXX is a randomly generated character sequence). If that is the case and once you changed the parameters with your admin or root accounts, no further admin or root privilege will be needed.
Note that depending on your Linux configuration, before running the autoinstaller you might need to change some parameters which will require admin or root privilege.
#HOW TO INSTALL MOLDEN ON WINDOWS UPDATE#
The container includes amk-toolsġ) Download AutoMeKin's auto installer script Automekin.sh ( Last update April 4, 2022) from your terminal: Then, the script will detect singularity and the image (that must be located in your $HOME) and will only start an instance of the container. Note that this is done only the first time you use it unless a new image is available. Install qcore version 0.8.14 in a conda environment (qcore-0.8.14-env):Ĭonda create -n qcore-0.8.14-env -c entos -c conda-forge qcore=0.8.14 'tbb.sif. Which avoids activation of base environment.ģ. Add the following line to $HOME/.condarc (create the file if not present): To install Entos Qcore, we recommend following these steps:Ģ. Additionally, for the HL calculations you may want to use G09/G16, or Entos Qcore. While MOPAC comes with AutoMeKin, if you want to employ xtb method, Entos Qcore must be installed. The LL calculations can be carried out with MOPAC or Entos Qcore, and the HL calculations with Gaussian (G09/G16) or Entos Qcore.
The program employs two levels of electronic structure: semiempirical (or Low-Level LL) and ab initio/DFT (or High-Level HL).
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