Python3 compatibility with VASP on stampede2

Atomate
1

To whom it may concern,

I am trying to install atomate, pymatgen, fireworks, and custodian on stampede2. When I read their manual to install (ppt file in atomate-config-templates), I found that it suggest python/2.7 rather than python3 because Python3 is not compatible with VASP on Stampede.

I wonder if Python3 is not compatible with VASP on “Stampede2”.

Thank you for your help.

Best,

Sooran Kim

2

I think Brandon wrote those instructions (?) and would need to clarify here.

···

On Thursday, August 17, 2017 at 8:28:18 AM UTC-7, [email protected] wrote:

To whom it may concern,

I am trying to install atomate, pymatgen, fireworks, and custodian on stampede2. When I read their manual to install (ppt file in atomate-config-templates), I found that it suggest python/2.7 rather than python3 because Python3 is not compatible with VASP on Stampede.

I wonder if Python3 is not compatible with VASP on “Stampede2”.

Thank you for your help.

Best,

Sooran Kim

3

Thank you for your reply.
The instructions are

···

=================

Login to Stampede if you have not already

First, add loading Python and VASP to your .bashrc

$ vi ~/.bashrc

your other .bashrc stuff here

module load python/2.7.12

module load vasp/5.4.1

Normally, I would suggest Python3, but Python3 is not compatible with VASP on Stampede (incompatible compilers)

Load your .bashrc with the changes we just made.

$ source ~/.bashrc

Both of these commands should then give you output

$ which vasp_std

$ which python

====================================

I wonder the compatibility issue is still applied on Stampede2.

2017년 8월 17일 목요일 오후 12시 48분 42초 UTC-4, Anubhav Jain 님의 말:

I think Brandon wrote those instructions (?) and would need to clarify here.

On Thursday, August 17, 2017 at 8:28:18 AM UTC-7, [email protected] wrote:

To whom it may concern,

I am trying to install atomate, pymatgen, fireworks, and custodian on stampede2. When I read their manual to install (ppt file in atomate-config-templates), I found that it suggest python/2.7 rather than python3 because Python3 is not compatible with VASP on Stampede.

I wonder if Python3 is not compatible with VASP on “Stampede2”.

Thank you for your help.

Best,

Sooran Kim

4

Hi Sooran,

I indeed made those slides. The slides themselves are a little out of date for Stampede 2, but the script should work, in principle, if you follow the instructions in the README.

We are currently working on a better installer, which you can track the progress of on GitHub issue 149, that will take the place of this basic installation script.

Brandon

···

On Thursday, August 17, 2017 at 1:06:48 PM UTC-4, [email protected] wrote:

Thank you for your reply.
The instructions are

=================

Login to Stampede if you have not already

First, add loading Python and VASP to your .bashrc

$ vi ~/.bashrc

your other .bashrc stuff here

module load python/2.7.12

module load vasp/5.4.1

Normally, I would suggest Python3, but Python3 is not compatible with VASP on Stampede (incompatible compilers)

Load your .bashrc with the changes we just made.

$ source ~/.bashrc

Both of these commands should then give you output

$ which vasp_std

$ which python

====================================

I wonder the compatibility issue is still applied on Stampede2.

2017년 8월 17일 목요일 오후 12시 48분 42초 UTC-4, Anubhav Jain 님의 말:

I think Brandon wrote those instructions (?) and would need to clarify here.

On Thursday, August 17, 2017 at 8:28:18 AM UTC-7, [email protected] wrote:

To whom it may concern,

I am trying to install atomate, pymatgen, fireworks, and custodian on stampede2. When I read their manual to install (ppt file in atomate-config-templates), I found that it suggest python/2.7 rather than python3 because Python3 is not compatible with VASP on Stampede.

I wonder if Python3 is not compatible with VASP on “Stampede2”.

Thank you for your help.

Best,

Sooran Kim

5

Hi Brandon,

Thank you for your reply.

I’m still confused that Can I use python3/3.6.1 when I install atomate on Stampede2?

Or should I follow the slide and use python/2.7.13 on Stampede2?

Best,

Sooran

2017년 8월 17일 목요일 오후 1시 45분 10초 UTC-4, Brandon B 님의 말:

···

Hi Sooran,

I indeed made those slides. The slides themselves are a little out of date for Stampede 2, but the script should work, in principle, if you follow the instructions in the README.

We are currently working on a better installer, which you can track the progress of on GitHub issue 149, that will take the place of this basic installation script.

Brandon

On Thursday, August 17, 2017 at 1:06:48 PM UTC-4, [email protected] wrote:

Thank you for your reply.
The instructions are

=================

Login to Stampede if you have not already

First, add loading Python and VASP to your .bashrc

$ vi ~/.bashrc

your other .bashrc stuff here

module load python/2.7.12

module load vasp/5.4.1

Normally, I would suggest Python3, but Python3 is not compatible with VASP on Stampede (incompatible compilers)

Load your .bashrc with the changes we just made.

$ source ~/.bashrc

Both of these commands should then give you output

$ which vasp_std

$ which python

====================================

I wonder the compatibility issue is still applied on Stampede2.

2017년 8월 17일 목요일 오후 12시 48분 42초 UTC-4, Anubhav Jain 님의 말:

I think Brandon wrote those instructions (?) and would need to clarify here.

On Thursday, August 17, 2017 at 8:28:18 AM UTC-7, [email protected] wrote:

To whom it may concern,

I am trying to install atomate, pymatgen, fireworks, and custodian on stampede2. When I read their manual to install (ppt file in atomate-config-templates), I found that it suggest python/2.7 rather than python3 because Python3 is not compatible with VASP on Stampede.

I wonder if Python3 is not compatible with VASP on “Stampede2”.

Thank you for your help.

Best,

Sooran Kim

6

Atomate supports python 3.6 and 2.7. Those slides were originally written for when Stampede did not support Python 3.

If Stampede2 is supporting Python 3, I would recommend using that.

Brandon

···

On Thursday, August 17, 2017 at 2:28:21 PM UTC-4, [email protected] wrote:

Hi Brandon,

Thank you for your reply.

I’m still confused that Can I use python3/3.6.1 when I install atomate on Stampede2?

Or should I follow the slide and use python/2.7.13 on Stampede2?

Best,

Sooran

2017년 8월 17일 목요일 오후 1시 45분 10초 UTC-4, Brandon B 님의 말:

Hi Sooran,

I indeed made those slides. The slides themselves are a little out of date for Stampede 2, but the script should work, in principle, if you follow the instructions in the README.

We are currently working on a better installer, which you can track the progress of on GitHub issue 149, that will take the place of this basic installation script.

Brandon

On Thursday, August 17, 2017 at 1:06:48 PM UTC-4, [email protected] wrote:

Thank you for your reply.
The instructions are

=================

Login to Stampede if you have not already

First, add loading Python and VASP to your .bashrc

$ vi ~/.bashrc

your other .bashrc stuff here

module load python/2.7.12

module load vasp/5.4.1

Normally, I would suggest Python3, but Python3 is not compatible with VASP on Stampede (incompatible compilers)

Load your .bashrc with the changes we just made.

$ source ~/.bashrc

Both of these commands should then give you output

$ which vasp_std

$ which python

====================================

I wonder the compatibility issue is still applied on Stampede2.

2017년 8월 17일 목요일 오후 12시 48분 42초 UTC-4, Anubhav Jain 님의 말:

I think Brandon wrote those instructions (?) and would need to clarify here.

On Thursday, August 17, 2017 at 8:28:18 AM UTC-7, [email protected] wrote:

To whom it may concern,

I am trying to install atomate, pymatgen, fireworks, and custodian on stampede2. When I read their manual to install (ppt file in atomate-config-templates), I found that it suggest python/2.7 rather than python3 because Python3 is not compatible with VASP on Stampede.

I wonder if Python3 is not compatible with VASP on “Stampede2”.

Thank you for your help.

Best,

Sooran Kim