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add @naik-aakash to docs/team.md
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fix typos
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janosh committed Sep 15, 2023
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2 changes: 1 addition & 1 deletion README.md
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Expand Up @@ -89,7 +89,7 @@ In addition, some of `pymatgen`'s functionality is based on scientific advances/

### Soliciting contributions to an updated pymatgen paper

If you are a long-standing `pymatgen` contributor and would like to be involved in working on an updated `pymatgen` publication,
If you are a long-standing `pymatgen` contributor and would like to be involved in working on an updated `pymatgen` publication,
please contact the maintainers [@shyuep, @mkhorton and @janosh](mailto:ongsp@ucsd.edu,m.k.horton@gmail.com,janosh@lbl.gov?subject=Contributing%20to%20updated%20pymatgen%20paper).

## License
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3 changes: 2 additions & 1 deletion docs/team.md

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8 changes: 4 additions & 4 deletions pymatgen/io/cp2k/inputs.py
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Expand Up @@ -1155,7 +1155,7 @@ def __init__(
subsections: dict | None = None,
**kwargs,
):
"""Initialize the diagronalization section."""
"""Initialize the diagonalization section."""
self.eps_adapt = eps_adapt
self.eps_iter = eps_iter
self.eps_jacobi = eps_jacobi
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systems where make_preconditioner would dominate the total computational cost.
"FULL_KINETIC": Cholesky inversion of S and T, fast construction, robust, use for
very large systems.
"FULL_SINGLE": Based on H-eS diagonalisation, not as good as FULL_ALL, but
"FULL_SINGLE": Based on H-eS diagonalization, not as good as FULL_ALL, but
somewhat cheaper to apply.
"FULL_SINGLE_INVERSE": Based on H-eS cholesky inversion, similar to FULL_SINGLE
in preconditioning efficiency but cheaper to construct, might be somewhat
Expand Down Expand Up @@ -1272,7 +1272,7 @@ def __init__(
time, FULL_KINETIC can be a good choice.
algorithm: What algorithm to use for OT. 'Strict': Taylor or diagonalization
based algorithm. IRAC: Orbital Transformation based Iterative Refinement of the
Approximative Congruence transformation (OT/IR).
Approximate Congruence transformation (OT/IR).
rotation: Introduce additional variables to allow subspace rotations (i.e fractional
occupations)
occupation_preconditioner: include the fractional occupation in the preconditioning
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basis set file specified
potential: Pseudopotential for this atom, accessible from the
potential file
ghost: Turn this into ghost atom (disaple the potential)
ghost: Turn this into ghost atom (disable the potential)
aux_basis: Auxiliary basis to use with ADMM
keywords: additional keywords
subsections: additional subsections
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