Installation

[zimb3l]

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

[D16ERG]

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]

Hello D16ERG!

What you wrote made it a bit clearer, but I still have some questions.

It says
Create environments for Tinker,Gaussian 09,and GDMA. Put these in a file and source it before running POLTYPE and then
Note do not put source in your default .bashrc profile
And I'm not sure what's wanted from me here exactly, what exactly needs to be "put in a file and sourced" here?

All the programs are installed (except Gaussian 16 instead of 9), I already created the amoebamdpoltype environment and I got all the paths for the exports and source figured out, but should I put them in the in the bashrc now or not? Also, wouldn't adding the conda activate to the bashrc always activate the environment on connecting? Because that's not what I want either

[D16ERG]

I just read you reply. I will come back with a more thorough reply in 3 hours Sent from Outlook for Android<https://aka.ms/AAb9ysg>

…

________________________________ From: zimb3l ***@***.***> Sent: Monday, September 18, 2023 1:38:03 PM To: TinkerTools/poltype2 ***@***.***> Cc: D16ERG ***@***.***>; Comment ***@***.***> Subject: Re: [TinkerTools/poltype2] Installation (Issue #33) Hello D16ERG! What you wrote made it a bit clearer, but I still have some questions. It says Create environments for Tinker,Gaussian 09,and GDMA. Put these in a file and source it before running POLTYPE and then Note do not put source in your default .bashrc profile And I'm not sure what's wanted from me here exactly, what exactly needs to be "put in a file and sourced" here? All the programs are installed (except Gaussian 16 instead of 9), I already created the amoebamdpoltype environment and I got all the paths for the exports and source figured out, but should I put them in the in the bashrc now or not? Also, wouldn't adding the conda activate to the bashrc always activate the environment on connecting? Because that's not what I want either — Reply to this email directly, view it on GitHub<#33 (comment)>, or unsubscribe<https://github.com/notifications/unsubscribe-auth/AS73ECAMGPRS4PQFRIZ7CRLX3AXBXANCNFSM6AAAAAA2YSC454>. You are receiving this because you commented.Message ID: ***@***.***>

[sheepforce]

@zimb3l if you are still looking for a solution, I may point you to NixOS-QChem, where I've just packaged it for the Nix package manager after some struggles. https://github.com/Nix-QChem/NixOS-QChem
If using Nix is an option for you and you have Flakes enabled, it should be as easy as:

export MAMBA_ROOT=/some/working/directory
nix run github:nix-qchem/nixos-qchem#poltype2

Without explicitly configured flakes:

export MAMBA_ROOT=/some/working/directory
nix --experimental-features "flakes nix-command" run github:nix-qchem/nixos-qchem#poltype2

I've to agree, having a proper setup with a setup.py or pyproject would indeed help very much getting poltype running. 🙂