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Amend doi of the zotero release #140

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Merged
pm-blanco merged 7 commits into from
Oct 9, 2025
Merged

Amend doi of the zotero release #140

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ed97622
update files to match zenodo release
Oct 8, 2025
5082be0
fix citation file
Oct 8, 2025
dbe70f3
correct date
Oct 8, 2025
6ae6b7b
amend doi for the citation to the software
Oct 9, 2025
74f108b
Update CHANGELOG.md
pm-blanco Oct 9, 2025
091c48e
Merge branch 'main' into update_data_to_release
pm-blanco Oct 9, 2025
c2b8deb
fix date
Oct 9, 2025
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2 changes: 1 addition & 1 deletion CHANGELOG.md
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Expand Up @@ -5,7 +5,7 @@ All notable changes to this project will be documented in this file.
The format is based on [Keep a Changelog](https://keepachangelog.com/en/1.1.0/),
and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0.html).

## [1.0.0] - 2025-10-02
## [1.0.0] - 2025-10-08

### Changed
- Parameter sets (pKa values and force field-related parameters) from previous work are now belong to the pyMBE package and are directly accesible from the root path of the package. For example, the path to the Lunkad2021 data set can be accessed as `pmb.root / "parameters" / "peptides" / "Lunkad2021.json"`. (#132)
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4 changes: 2 additions & 2 deletions CITATION.cff
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Expand Up @@ -132,10 +132,10 @@ references:
- family-names: Blanco
given-names: Pablo M.
orcid: "https://orcid.org/0000-0002-7603-8617"
doi: 10.5281/zenodo.12102635
doi: 10.5281/zenodo.12102634
type: software
version: 1.0.0
title: pyMBE
date-released: "2025-10-02"
date-released: "2025-10-08"
license:
- GPL-3.0-or-later