[ase-users] db module of ase

[Punit Kumar]

Hi Steen

Thanks for the help. Now I'm able to add more columns to the database.

With regards

Punit

On Mon, 17 Feb 2020 at 14:13, Steen Lysgaard <stly at dtu.dk> wrote:

> Hi Punit,
>
>
> check out here how to add more columns in your db:
> https://wiki.fysik.dtu.dk/ase/dev/ase/db/db.html#add-additional-data
>
> e.g. db.write(slab, pw_cutoff=550)
>
>
> To add the extra columns to your view on the command line you use the '-c'
> option:
>
> ase db pure_slab.db -c +pw_cutoff
>
> or to see all extra columns:
>
> ase db pure_slab.db -c ++
>
>
> Best regards,
>
> Steen
>
> ------------------------------
> *From:* ase-users-bounces at listserv.fysik.dtu.dk <
> ase-users-bounces at listserv.fysik.dtu.dk> on behalf of Punit Kumar via
> ase-users <ase-users at listserv.fysik.dtu.dk>
> *Sent:* Saturday, February 15, 2020 7:30:45 PM
> *To:* ase-users
> *Subject:* [ase-users] db module of ase
>
> Dear ase-users
>
> Recently I have started using the *'db'* module of ase to create a
> database for my work. But since it is the first time when I am using this
> module I have some queries regarding that. After creating a database I have
> observed that the number of columns in the database is limited. These
> columns are
>
> ----------------------------------------------------------------------------------------------------------------------------------
> *id   age   user   formula   calculator   energy   fmax   pbc   volume
>  charge   mass   magmom*
>
> *----------------------------------------------------------------------------------------------------------------------------------*
>
> But I want to add more columns in the database (such as pw_cutoff, kpts,
> etc) to make my database more informative and robust. Unfortunately, I
> didn't find any tutorial in the documentation of the *'db'* module (
> https://wiki.fysik.dtu.dk/ase/ase/db/db.html#module-ase.db) which talks
> about adding (or removing) extra column from the database. Can anyone have
> some idea of how to do that?  Your efforts are highly appreciated.
>
> I've created my database using the following piece of code
>
> *from ase.db import connect*
> *from ase.io <http://ase.io> import read*
>
> *slab = read('file.gpw')*
> *db = connect('pure_slab.db') *
> *db.write(slab)*
>
> With regards
> Punit
>
>
>
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