Announcement - New Release (0.4.0)

[Magnopy support]

New version of magnopy has been published, see release notes for detailed description. Many minor improvements were made across the whole codebase. Here are some highlights.

Tutorials

Together with this version we publish a set of tutorials for magnopy, that will be updated regularly with future releases. Take "Master tutorial" if you want  to learn how to use magnopy.

Improved output of command-line scripts

Whole output text was improved and cleaned. All results are available as a standalone .txt files now (for example, E_0, E_2, etc.).

We included in the output a summary of the command that was executed , so each calculation can be reproduced. Something similar to the following will appear at the beginning of the console output

"""
Executed the command

magnopy-optimize-sd --spinham-source GROGU --spinham-filename ferro-easy-axis.txt -of magnopy-results

which resulted in argument values

spinham_source : GROGU
spinham_filename : ferro-easy-axis.txt
energy_tolerance : 1e-05
torque_tolerance : 1e-05
supercell : (1, 1, 1)
magnetic_field : None
output_folder : magnopy-results
spin_values : None
no_html : False
hide_personal_data : False
make_sd_image : None
"""

Control over symmetry search

--spglib-types in magnopy-lswt.

Documentation and logo

Documentation of magnopy was improved and a logo and favicon appeared in the web-page.

Best,
Developers of magnopy

[Anjali Jyothi Bhasu]

Dear Andrey,

Hope this email finds you well.

I’m Anjali, and I attended the Trilmax workshop. I was attempting to run LSWT in Magnopy but encountered an error. Could you please help me understand why this error occurs and how I might resolve it?

Best regards,
Anjali

[Magnopy support]

Dear Anjali,

Couod you share the SPIN_DIRECTIONS.txt file, please?

 You can change the numbers in it, if you prefer not to share them, but please leave the format unchaged.

Best,

Andrey

[Magnopy support]

My guess is that there are 2 magnetic centers in the GROGU's file, but 50 spin directions in the "SPIN_DIRECTIONS.txt". 

magnopy-lswt does not work on the supercell (although, it is a good idea to add an option for that in the future release. Perhaps we will do that).

If you want to compute magnons on the supercell, then this can be done from within python, but not with the CLI at the moment.

So if your ground state "fits" inside the unit cell with two magnetic centers, then if you fix the "SPIN_DIRECTIONS.txt" file, it should work. If your ground state spans over the supercell, then only option as of v0.4.0 is to use magnopy as a python library:

1. Read spinham from GROGU (magnopy.io.load_grogu)

2. Make a supercell (magnopy.make_supercell)

3. Create spin_direction (read the file, for example with numpy.loadtxt)

4. Pass spinham, spin_directions and other parameters that you used in magnopy-lswt to the magnopy.scenarios.solve_lswt.

Best,

Andrey

[Anjali Jyothi Bhasu]

Dear Andrey,

Thanks for the explanation. 

Yes, the "SPIN_DIRECTIONS.txt" file has 50 spin directions. I did sd-optimization with 5x5x1 supercell and passed this "SPIN_DIRECTIONS.txt" file to lswt.

So, if I do sd-optimization with 1x1x1 cell and pass this "SPIN_DIRECTIONS.txt" file to lswt, will I have this error?

Thanks and regards,

Anjali

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[Magnopy support]

Dear Anjali,

No, this error should not appear in this scenario.

Note that the optimisation on 1x1x1 might not catch the same ground state as the optimisation on 5x5x1.

Best,

Andrey