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New SEAMM package database
0. energy-scan-step changed from 2025.8.5 to 2025.8.6 1. read-structure-step changed from 2025.5.14 to 2025.8.6
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environments/SEAMM_packages.json

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{
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"conceptdoi": "10.5281/zenodo.7789853",
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"date": "2025-08-06T05:36:53.183539+00:00",
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"doi": "10.5281/zenodo.16750420",
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"date": "2025-08-07T05:35:39.218008+00:00",
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"doi": "10.5281/zenodo.16757787",
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"metadata": {
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"3rd-party plug-in": {
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"pyxtal-step": {
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"channel": "pypi",
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"description": "A SEAMM plug-in for calculating energy profiles along coordinates",
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"type": "MolSSI plug-in",
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"version": "2025.8.5"
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"version": "2025.8.6"
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},
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"fhi-aims-step": {
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"channel": "pypi",
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"channel": "pypi",
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"description": "A SEAMM plug-in to read structures from file formats common in computational chemistry",
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"type": "MolSSI plug-in",
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"version": "2025.5.14"
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"version": "2025.8.6"
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},
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"seamm": {
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"channel": "conda-forge",

environments/seamm_pinned.yml

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- custom-step==2023.12.12
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- dftbplus-step==2025.3.7
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- diffusivity-step==2024.7.30.1
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- energy-scan-step==2025.8.5
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- energy-scan-step==2025.8.6
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- fhi-aims-step==2024.10.31
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- forcefield-step==2025.7.22
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- from-smiles-step==2025.5.14
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- quickmin-step==2025.2.24
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- rdkit-step==2023.2.22
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- reaction-path-step==2024.12.14
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- read-structure-step==2025.5.14
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- read-structure-step==2025.8.6
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- set-cell-step==2021.10.14
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- strain-step==2022.11.7
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- structure-step==2025.5.14

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