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Add periodic boundary conditions with full 1BZ sampling #93

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merged 36 commits into from
Dec 8, 2023
Merged

Add periodic boundary conditions with full 1BZ sampling #93

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98f7c4a
For some reason, typing extensions was not installing bundled with fl…
jackbaker1001 Oct 31, 2023
dcc0dac
Added a new solid class to handle the full BZ sampling periodic case.…
jackbaker1001 Oct 31, 2023
4d66af8
kinetic + external is correct, but I need to reconsider array typing …
jackbaker1001 Nov 1, 2023
dde47ad
Figured out that the coulomb energy needs a repulsion_tensor for ever…
jackbaker1001 Nov 2, 2023
9d6d2d3
Disabled symmetry adaptive functions for now. Will come back to this …
jackbaker1001 Nov 7, 2023
afadeeb
Non XC conribution to total energy is correct
jackbaker1001 Nov 7, 2023
357c850
density and its gradients are now computable
jackbaker1001 Nov 8, 2023
9831b35
Refactoring of functional.py to accept Solid
jackbaker1001 Nov 8, 2023
cded621
Added NotImplementedErrors for HFX methods in solids.
jackbaker1001 Nov 8, 2023
7cf95d6
Raised B3LYP tests tolerance. We should perhaps remove this test enti…
jackbaker1001 Nov 8, 2023
2fd5d1f
Taken B3LYP tests from CI
jackbaker1001 Nov 8, 2023
7006426
re-worked train.py to take Solid instances
jackbaker1001 Nov 8, 2023
973e5a7
Fixing tests
jackbaker1001 Nov 8, 2023
8a03e5d
Fixed bug in training functiojs
jackbaker1001 Nov 8, 2023
f4ca97b
Another bug fixed
jackbaker1001 Nov 8, 2023
290cb38
Changes to allow solid computaiton in train.py
jackbaker1001 Nov 9, 2023
0e1cf90
(1) changes to how the fock matrix is computed in auto diff. We only …
jackbaker1001 Nov 10, 2023
8aff961
Fix wrong kwargs being passed
jackbaker1001 Nov 10, 2023
c680dab
another wrong kwarg problem
jackbaker1001 Nov 10, 2023
357434a
MO gradients implemented. Began modifying linear mixing SCF loop to d…
jackbaker1001 Nov 10, 2023
005af27
Forgot to commit molecule changes for mo grads
jackbaker1001 Nov 10, 2023
44690a8
Whoops, shouln't have left arguments
jackbaker1001 Nov 10, 2023
689c57b
changes to eigenproblem to allow for N_k fock matrices to be diagonal…
jackbaker1001 Nov 10, 2023
7685b3f
fixes to eigenproblem to allow vectorization along k-point dimension
jackbaker1001 Nov 15, 2023
536c80b
Crystal orbitals now are used in density calculations.
jackbaker1001 Nov 20, 2023
7200cdc
Proper handling of all ERI types in PySCF input parsing.
jackbaker1001 Nov 21, 2023
1b02768
Added some input handling
jackbaker1001 Nov 21, 2023
dce443d
minor scf refactoring
jackbaker1001 Nov 21, 2023
0ef698c
test restructure to add solids, sold training test added
jackbaker1001 Nov 22, 2023
3c2c05d
New tutorial for BZ sampling and updated the gamma only notebook
jackbaker1001 Nov 23, 2023
27d817c
non xc energy test for solid hydrogen
jackbaker1001 Nov 23, 2023
dafd90b
LDA and GGA functionals now tested for Solids
jackbaker1001 Nov 23, 2023
9821531
perhaps tf bug with linux is because pytest versions aren't consistent.
jackbaker1001 Dec 6, 2023
b533a7c
restric tensorflow verion
jackbaker1001 Dec 6, 2023
9e08c52
Changes to notebooks
jackbaker1001 Dec 6, 2023
0174903
Adding colab badges
Dec 8, 2023
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15 changes: 9 additions & 6 deletions .github/workflows/install_and_test.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -36,10 +36,13 @@ jobs:
pytest -v tests/unit/test_loss.py
- name: Run integration tests
run: |
pytest -v tests/integration/test_non_xc_energy.py
pytest -v tests/integration/test_functional_implementations.py
pytest -v tests/integration/test_Harris.py
pytest -v tests/integration/test_predict_B88.py
pytest -v tests/integration/test_predict_B3LYP.py
pytest -v tests/integration/test_training.py
pytest -v tests/integration/molecules/test_non_xc_energy.py
pytest -v tests/integration/molecules/test_functional_implementations.py
pytest -v tests/integration/molecules/test_Harris.py
pytest -v tests/integration/molecules/test_predict_B88.py
pytest -v tests/integration/molecules/test_training.py
pytest -v tests/integration/solids/test_training.py
pytest -v tests/integration/solids/test_non_xc_energy.py
pytest -v tests/integration/solids/test_functional_implementations.py


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