Merge updates from main #131
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…pu-public into merge_nanoDFT
… hook (#91) * Adding contribution guide * adding pre-commit checks on copyright * and a badge of course * adding copyrights * updating text * Apply suggestions from code review Co-authored-by: Andrew Fitzgibbon <[email protected]> * don't blame the os for the python version --------- Co-authored-by: Andrew Fitzgibbon <[email protected]>
Merged files, removed pmap_experimental.
Adding fullerene c20, c100 and c180.
Notebook for SPICE nao_nr() stats
The existing DFT notebook simply calls the density_functional_theory.py version using os.system. This change moves more of the python logic into the notebook, moving density_functional_theory.py to pyscf_ipu/dft.py.
* Configure additional linters as pre-commit checks (cherry picked from commit 67ca7a42bd09ffb5a301fd62c28679d0bca4d310) * fix checks * autoupdate * file end fixer
…checking if introduced any bugs, comparing different basis sets, molecules, etc.
Co-authored-by: Andrew Fitzgibbon <[email protected]>
When fetching a mol from PubChem, use 2d pos if 3d pos not found
* wip: gammanu rewrite * adding recurrence * add boost equations * implementation of gammainc * updating with series impl * adding vectorised impl * compare fp32 to fp64 * use lax.fori loop and simplifed gammanu * replace fori_loop with python loop * add num_segments in eri segment_sum * adding equation numbering / derivations of gammanu * review feedback * adding gammanu_series and gammanu_gamma as two impls for gammanu * revert changes to gammanu_gamma
* rename test files * default to showing 10 slowest tests * move pyscf interop tests * move ipu tests * remove duplicated test case * remove redundant parametrize on test_gto
…-grid-ao sparse grid ao along (0,2) axes
add num_error visualisation on demand
…aining long term solution.
* Update basisset to use numpy over jax.numpy * change lmn to use signed int32 * use jnp in primitive product method to support jit
* Add function for computing the nuclear repulsion energy * explicit axis
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mihaipgc
merged commit 35fd5b0
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combine-sparse-symmetric-with-eri-computation
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