Skip to content
New issue

Have a question about this project? # for a free GitHub account to open an issue and contact its maintainers and the community.

#

By clicking “#”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? # to your account

Jump to bottom

Lattice #1

Closed
wants to merge 29 commits into from
Closed

Lattice #1

wants to merge 29 commits into from

Conversation

CedricTravelletti
Copy link

No description provided.

CedricTravelletti and others added 29 commits January 12, 2024 13:55
@CedricTravelletti
Tests for the AtomsBase interface.
9dd9801
@CedricTravelletti
Added state updating procedure.
c2b81f0
@CedricTravelletti
Implemented lattice optimization.
f699d36
@CedricTravelletti
Unit cell optimization works.
36ad6c1
@CedricTravelletti
Apply strain to system.
b72bf35
@CedricTravelletti
Fixed transpose in strain. Added test for strain.
dacdeaf
@CedricTravelletti
Strain from deformation and corresponding tests.
572598d
@CedricTravelletti
Correct parametrization of strain in lattice optimization.
4e41c60
@CedricTravelletti
Verification example on silicium.
4517e6b
@CedricTravelletti
Now translating forces and stresses back to original cell during opti…
e113328 
…mization.
@CedricTravelletti
Set position with strain now also applies it to the atoms.
442f505
@CedricTravelletti
Updated Project.toml
3c3a844
@CedricTravelletti
Modified examples.
24b2771
@CedricTravelletti
Merge branch 'main' into lattice
1f5cf85
@CedricTravelletti
Bumped version
a724e00
@CedricTravelletti
Fixed cell updating and tests.
1a3d9c3
@CedricTravelletti
Fixed formatting.
2079a6e
@CedricTravelletti
Added matrix_to_bbox.
0947b2b
@CedricTravelletti
Removed DFTK-dependent updating of the calculator.
551ee5a
@CedricTravelletti
Adapted to new calculator state handling.
205b149
@CedricTravelletti
Updated Project.toml
a0312d3
@CedricTravelletti
Adding Manifest to repo for now, to ensure tests use correct revision…
06679ee 
…s across packages.
@CedricTravelletti
Modified examples
e3a8b02
@CedricTravelletti
Updated examples.
b2d33fe
@CedricTravelletti
Switched to natural units for the inside of the optimization loop.
fa82d3c
@CedricTravelletti
Changed Manifest to track correct revision.
39c54d4
@CedricTravelletti
Merge branch 'lattice' of github.com:CedricTravelletti/GeometryOptimi…
6d5edcf 
…zation.jl into lattice
@CedricTravelletti
Bugfix and looser compat to allow working with CovarianceFunctions.jl
6697e22
@CedricTravelletti
Modififed Project.toml
3370277
@CedricTravelletti
Copy link
Author

Closed in favor of JuliaMolSim#8

# for free to join this conversation on GitHub. Already have an account? # to comment
Reviewers
No reviews
Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
1 participant
@CedricTravelletti