Download and installation of TAMKIN

[PARTH GUPTA]

Hello to all,

I am completely new to this TAMKIN software.

I want to first download the TAMKIN software and then install it into the cluster.

And I am not sure how to work with Python as well and so really want help from somebody to help me in installing the software.

I want to use the TAMKIN package for Hindered-rotor calculations.

I look forward to your kind reply.

With regards,

Parth Gupta

[Mark Fuller]

Hi Parth,

Have you looked at the installation instructions at https://molmod.github.io/tamkin/tutorial/install.html ?

If you have network access on the cluster, then installation under conda may be the easiest way to get started.

The instructions for both installing conda and installing tamkin via conda are at the above link.

Have you looked at the Tamkin examples? What software are you using to do geometry and frequency calculations?

Regards,

Mark Fuller

RWTH Aachen

[PARTH GUPTA]

Hello Mark,

Thank you for your reply.

Yes, I have looked at the installation procedure at the link shared by you, but because I am not much familiar and used to Python, I am unable to understand what should I be doing with all of that.

I am using the Gaussian 16.0 for optimization and frequency calculations. And, also one more thing, which cluster are you talking here about?

With regards,

Parth Gupta

--
You received this message because you are subscribed to the Google Groups "TAMkin" group.
To unsubscribe from this group and stop receiving emails from it, send an email to tamkin+un...@googlegroups.com.
To view this discussion on the web visit https://groups.google.com/d/msgid/tamkin/842fd34a-3b58-4166-80c5-0cfe6659b07fo%40googlegroups.com.

[Mark Fuller]

The cluster I referred to is the cluster that you mention in the original post. More to the point, conda is a good choice if the target machine for the installation has internet access.

What operating system are you using (with version/distribution)?

Are you able to download and install conda (e.g. miniconda; use python 3.7, not 2.7: https://docs.conda.io/en/latest/miniconda.html)? That is the first step

There is a guide to conda here: https://docs.conda.io/projects/conda/en/latest/user-guide/getting-started.html

Following the guide, you will need to launch a terminal and create an environment in conda ("snowflakes" in the tutorial - call it whatever you want)

You will need to activate the environment and then install tamkin into it with:

conda install -c molmod tamkin nose

On Thursday, July 2, 2020 at 7:55:21 AM UTC+2, PARTH GUPTA wrote:

Hello Mark,

Thank you for your reply.

Yes, I have looked at the installation procedure at the link shared by you, but because I am not much familiar and used to Python, I am unable to understand what should I be doing with all of that.

I am using the Gaussian 16.0 for optimization and frequency calculations. And, also one more thing, which cluster are you talking here about?

With regards,

Parth Gupta

On Wed, Jul 1, 2020 at 11:51 PM Mark Fuller <mark....@gmail.com> wrote:

Hi Parth,

Have you looked at the installation instructions at https://molmod.github.io/tamkin/tutorial/install.html ?

If you have network access on the cluster, then installation under conda may be the easiest way to get started.

The instructions for both installing conda and installing tamkin via conda are at the above link.

Have you looked at the Tamkin examples? What software are you using to do geometry and frequency calculations?

Regards,

Mark Fuller

RWTH Aachen

On Wednesday, July 1, 2020 at 10:51:08 AM UTC+2, PARTH GUPTA wrote:

Hello to all,

I am completely new to this TAMKIN software.

I want to first download the TAMKIN software and then install it into the cluster.

And I am not sure how to work with Python as well and so really want help from somebody to help me in installing the software.

I want to use the TAMKIN package for Hindered-rotor calculations.

I look forward to your kind reply.

With regards,

Parth Gupta

--
You received this message because you are subscribed to the Google Groups "TAMkin" group.

To unsubscribe from this group and stop receiving emails from it, send an email to tam...@googlegroups.com.