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Virial interface for AtomsCalculator #959

Merged
merged 52 commits into from
May 16, 2024
Merged

Virial interface for AtomsCalculator #959

merged 52 commits into from
May 16, 2024

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CedricTravelletti
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@CedricTravelletti CedricTravelletti commented Mar 5, 2024 •
edited

This PR adds virial calculation to the DFTK AtomsCalculators inteface.

It also fixes the units in the AtomsCalculators interface.

Indeed, AtomsCalculators.jl specifies that we should return Unitful results.

CedricTravelletti and others added 30 commits November 30, 2023 15:02
@CedricTravelletti
AtomsCalculators interface.
dd4f620
@CedricTravelletti
Inherit calculator from abstract type.
ba84cf3
@CedricTravelletti
BUGFIX in atomscalculators interface.
3d83889
@CedricTravelletti
Added AtomsCalculators as dependency.
75b07fe
@CedricTravelletti
Bugfix in calculators.
0f9def2
@CedricTravelletti
Added state to the calculator.
6348da8
@CedricTravelletti
docs update in calculator
e4a7d5d
@CedricTravelletti
Added manual callback selection for printing trace of scf.
38072bc
@CedricTravelletti
Cleaned the interation of the state and the basis.
989d770
@CedricTravelletti
Now also pass orbitals in scf first guess. This creates a mild bug be…
03fea3a 
…cause of symmetries.
@CedricTravelletti
Added dependency on AtomsBase and AtomsCalculators.
365141a
@CedricTravelletti
Cleaning up before review.
92746c7
@CedricTravelletti
Removed AbstractCalculator type and simpilified state constructor.
a6a37ec
@CedricTravelletti
Always compute cartesian forces.
09e6693
@CedricTravelletti
State passed as default argument to potential_energy.
5338a1f
@CedricTravelletti
Refactored calculator params and constructor.
089d7b9
@CedricTravelletti
Added model_DFT method accepting functionals as kwarg.
ad88998
@CedricTravelletti
Minor cosmetic fixes to calculator.
906b0a4
@CedricTravelletti
Added test for AtomsCalculators interface.
432724b
@CedricTravelletti
Small cosmetic fixes.
a441ceb
@CedricTravelletti
Added compat for AtomsCalculators dependency.
67eb432
@CedricTravelletti
Modified AtomsCalculators forces to have nonzero forces.
a06df05
@CedricTravelletti
Fixed tests and simplified scf logic inside the calculator.
6139cb8
@CedricTravelletti
Symmetries now borrowed from calculator state.
4f5cd00
@CedricTravelletti
Minor cosmetic changes.
b911379
@CedricTravelletti
Some more cosmetic changes.
9fdc929
@mfherbst
docstring
8bc70de
@mfherbst
Update atoms_calculators.jl
df40c2b
@mfherbst
Merge branch 'master' into AtomsCalculators
a2ecbba
@mfherbst
fix
497aa5a
mfherbst
mfherbst reviewed Mar 6, 2024
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@CedricTravelletti
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Thank your for the review.
Comments have been adressed. Ready for another round of review.

mfherbst
mfherbst reviewed Mar 11, 2024
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Rest looks good to me.

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@CedricTravelletti
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@mfherbst Do you think there are other modifications to be done or we can merge?

@mfherbst mfherbst merged commit 69db367 into JuliaMolSim:master May 16, 2024
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@CedricTravelletti CedricTravelletti deleted the lattice_optim branch May 16, 2024 12:58
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@CedricTravelletti @mfherbst