From a9adae659d95ec15e6d037148cd4212a75eeb5ff Mon Sep 17 00:00:00 2001 From: Janosh Riebesell Date: Thu, 14 Sep 2023 13:15:09 +0200 Subject: [PATCH] add @naik-aakash to docs/team.md fix typos --- docs/team.md | 3 ++- pymatgen/io/cp2k/inputs.py | 8 ++++---- 2 files changed, 6 insertions(+), 5 deletions(-) diff --git a/docs/team.md b/docs/team.md index b664c06a8a8..d9a5efc9521 100644 --- a/docs/team.md +++ b/docs/team.md @@ -13,7 +13,7 @@ If you've contributed but your name is missing from this list, please let us kno ## Lead Maintainers -| Name | Position | 💻 GitHub | 🔬 ORCID | 🌐 Web | +| Name | Position | 💻 GitHub | 🔬 ORCID | 🌐 Web | | ---------------- | -------------------------------------------------------------- | ---------------------------------------------------------------------------------- | ------------------------------------------------------------ | ------------------------------------------------------------ | | Shyue Ping Ong | Lead developer, Professor, Department of NanoEngineering, UCSD | [shyuep](https://github.com/shyuep) | [0000-0001-7777-8871](https://orcid.org/0000-0001-5726-2587) | [materialsvirtuallab.org](https://materialsvirtuallab.org) | | Matthew Horton | Senior Software Engineer @ Microsoft Research | [mkhorton](https://github.com/mkhorton) | [0000-0001-7777-8871](https://orcid.org/0000-0001-7777-8871) | [linkedin.com/in/mkhorton](https://linkedin.com/in/mkhorton) | @@ -97,6 +97,7 @@ If you've contributed but your name is missing from this list, please let us kno | **Yu Kumagai** | Tokyo Institute of Technology | yuuukuma [![github logo]](https://github.com/materialsproject/pymatgen/pulls?q=is:pr+author:yuuukuma) | [0000-0003-0489-8148 ![orcid logo]](https://orcid.org/0000-0003-0489-8148) | | **Yuh-Chieh Lin** | TSMC | random-var-x [![github logo]](https://github.com/materialsproject/pymatgen/pulls?q=is:pr+author:random-var-x) | | | **Zachary M Gibbs** | California Institute of Technology | zacharygibbs [![github logo]](https://github.com/materialsproject/pymatgen/pulls?q=is:pr+author:zacharygibbs) | | +| **Aakash Naik** | Federal Institute for Materials Research and Testing (BAM), Berlin, Germany. | naik-aakash [![github logo]](https://github.com/materialsproject/pymatgen/pulls?q=is:pr+author:naik-aakash) | [0000-0002-6071-6786 ![orcid logo]](https://orcid.org/0000-0002-6071-6786) | ### < 1 year active diff --git a/pymatgen/io/cp2k/inputs.py b/pymatgen/io/cp2k/inputs.py index 2597059c813..63f03782b73 100644 --- a/pymatgen/io/cp2k/inputs.py +++ b/pymatgen/io/cp2k/inputs.py @@ -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 @@ -1204,7 +1204,7 @@ def __init__( 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 @@ -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 @@ -1385,7 +1385,7 @@ def __init__( 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