D16ERG
commented
1 year ago Hi zimb3l,
I just stumbled upon your ticket. It seems to be some time ago since you have posted this question. Perhaps you have already resolved your problem? If not; I think I understand what problem you are trying to solve. Most of Poltype 2 its installation steps were explicitly described in the README file. In this manner; even novice users could input the required commands without them having to know commonplace conventions in Linux. In this particular case however; some settings were implicitly explained. To be more precise: the assignment of environment variable in the bashrc file. In the given bashrc file; the bottom lines are the most important one. Namely because these lines provide your system with the installation paths of some necessary applications. These applications include GDMA, Gaussian, Tinker, and Psi4 (in your particular case, Psi4 does not apply). To successfully run Poltype 2; you need to supply correct paths for all of the previously described environmental variables. These settings need to be put in place EACH TIME Poltype 2 runs. That is why the above settings need to be put in bashrc. Please also take note of the "conda activate" command. This command activates the conda environment with which you installed Poltype 2 as described in the instructions. I hope this helps.
conda activate amoebamdpoltype
export g09root=/opt/g09gh/gaussian
source $g09root/g09/bsd/g09.profile
export GAUSS_SCRDIR=/scratch/$myusername/
export GDMADIR=/opt/gdma/gdma-2.3.3/bin/
export PATH=/opt/gdma/gdma-2.3.3/bin/:$PATH
export PSI_SCRATCH=/scratch/$myusername/(Could you please close this issue if your problem has been solved?)
zimb3l
sheepforce
Hello!
I read through the README_INSTALL.MD and don't feel like I learned anything about how to install poltype2
I already have Tinker 8.10.5, gaussian16 and gdma installed so I didn't follow the steps installing the CPU and GPU version What do I need to do to install poltype2? I don't find the README with random /home/user paths and zero explanation to be very useful. What do I need to adapt from the given bashrc file?
Could this maybe be updated or answered directly?
Thank you and all the best