From 2460876cab93f0ceb877139a615b6dbeea0b8112 Mon Sep 17 00:00:00 2001 From: "J. George" Date: Sun, 3 Nov 2024 08:42:08 +0100 Subject: [PATCH 1/3] Update README.md --- README.md | 7 +++++-- 1 file changed, 5 insertions(+), 2 deletions(-) diff --git a/README.md b/README.md index 80a0376f..e0b3cca0 100644 --- a/README.md +++ b/README.md @@ -83,10 +83,13 @@ It is also possible to start this automatic analysis from a Python script. See " ## How to cite? -Please cite our paper: A. A. Naik, K. Ueltzen, C. Ertural, A. J. Jackson, J. George, *Journal of Open Source Software* **2024**, *9*, 6286. [https://joss.theoj.org/papers/10.21105/joss.06286](https://joss.theoj.org/papers/10.21105/joss.06286). +Please cite our papers: +* A. A. Naik, K. Ueltzen, C. Ertural, A. J. Jackson, J. George, *Journal of Open Source Software* **2024**, *9*, 6286. [https://joss.theoj.org/papers/10.21105/joss.06286](https://joss.theoj.org/papers/10.21105/joss.06286). +* J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier, *ChemPlusChem* **2022**, *87*, e202200123. [https://doi.org/10.1002/cplu.202200123](https://doi.org/10.1002/cplu.202200123) (Information on the methodology of the automatic analysis) + Please cite [pymatgen](https://github.com/materialsproject/pymatgen), [Lobster](https://schmeling.ac.rwth-aachen.de/cohp/index.php?menuID=1), and [ChemEnv](https://doi.org/10.1107/S2052520620007994) correctly as well. -You can find more information on the methodology of the automatic analysis in J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier, *ChemPlusChem* **2022**, *87*, e202200123. [https://doi.org/10.1002/cplu.202200123](https://doi.org/10.1002/cplu.202200123). +. ## LobsterPy is now a part of an atomate2 workflow ![LobsterWorkflow](https://github.com/JaGeo/LobsterPy/assets/22094846/337615ac-542e-446c-bc63-fb5946b16544) From f2eaf0ec78a12bc44c6d9e32fd216d974aac6695 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Sun, 3 Nov 2024 07:42:32 +0000 Subject: [PATCH 2/3] pre-commit auto-fixes --- README.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/README.md b/README.md index e0b3cca0..b711b797 100644 --- a/README.md +++ b/README.md @@ -83,7 +83,7 @@ It is also possible to start this automatic analysis from a Python script. See " ## How to cite? -Please cite our papers: +Please cite our papers: * A. A. Naik, K. Ueltzen, C. Ertural, A. J. Jackson, J. George, *Journal of Open Source Software* **2024**, *9*, 6286. [https://joss.theoj.org/papers/10.21105/joss.06286](https://joss.theoj.org/papers/10.21105/joss.06286). * J. George, G. Petretto, A. Naik, M. Esters, A. J. Jackson, R. Nelson, R. Dronskowski, G.-M. Rignanese, G. Hautier, *ChemPlusChem* **2022**, *87*, e202200123. [https://doi.org/10.1002/cplu.202200123](https://doi.org/10.1002/cplu.202200123) (Information on the methodology of the automatic analysis) From f57a306840d45f192c7811cd3d929761df0b3c05 Mon Sep 17 00:00:00 2001 From: "pre-commit-ci[bot]" <66853113+pre-commit-ci[bot]@users.noreply.github.com> Date: Mon, 4 Nov 2024 21:04:27 +0000 Subject: [PATCH 3/3] pre-commit autoupdate MIME-Version: 1.0 Content-Type: text/plain; charset=UTF-8 Content-Transfer-Encoding: 8bit updates: - [github.com/astral-sh/ruff-pre-commit: v0.7.0 → v0.7.2](https://github.com/astral-sh/ruff-pre-commit/compare/v0.7.0...v0.7.2) - [github.com/asottile/blacken-docs: 1.19.0 → 1.19.1](https://github.com/asottile/blacken-docs/compare/1.19.0...1.19.1) - [github.com/pre-commit/mirrors-mypy: v1.12.0 → v1.13.0](https://github.com/pre-commit/mirrors-mypy/compare/v1.12.0...v1.13.0) - [github.com/RobertCraigie/pyright-python: v1.1.385 → v1.1.387](https://github.com/RobertCraigie/pyright-python/compare/v1.1.385...v1.1.387) --- .pre-commit-config.yaml | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/.pre-commit-config.yaml b/.pre-commit-config.yaml index 398add17..2e06be35 100644 --- a/.pre-commit-config.yaml +++ b/.pre-commit-config.yaml @@ -10,7 +10,7 @@ default_language_version: python: python3 repos: - repo: https://github.com/astral-sh/ruff-pre-commit - rev: v0.7.0 + rev: v0.7.2 hooks: - id: ruff args: [--fix] @@ -24,7 +24,7 @@ repos: - id: end-of-file-fixer - id: trailing-whitespace - repo: https://github.com/asottile/blacken-docs - rev: 1.19.0 + rev: 1.19.1 hooks: - id: blacken-docs additional_dependencies: [black] @@ -37,7 +37,7 @@ repos: - id: rst-directive-colons - id: rst-inline-touching-normal - repo: https://github.com/pre-commit/mirrors-mypy - rev: v1.12.0 + rev: v1.13.0 hooks: - id: mypy files: lobsterpy/.* @@ -49,10 +49,10 @@ repos: rev: v2.3.0 hooks: - id: codespell - stages: [commit, commit-msg] + stages: [pre-commit, commit-msg] args: [--ignore-words-list, 'titel,alls,ans,nd,mater,nwo,te,hart,ontop,ist,ot,fo'] types_or: [python, rst, markdown] - repo: https://github.com/RobertCraigie/pyright-python - rev: v1.1.385 + rev: v1.1.387 hooks: - id: pyright