New SEAMM package database

0. read-structure-step changed from 2024.7.28 to 2024.8.23
1. gaussian-step changed from 2024.7.27 to 2024.8.23
2. loop-step changed from 2024.8.21 to 2024.8.23

environments/SEAMM_packages.json

@@ -1,7 +1,7 @@
 {
  "conceptdoi": "10.5281/zenodo.7789853",
- "date": "2024-08-23T05:35:57.180652+00:00",
- "doi": "10.5281/zenodo.13363935",
+ "date": "2024-08-24T05:35:37.157535+00:00",
+ "doi": "10.5281/zenodo.13368538",
  "packages": {
  "control-parameters-step": {
  "channel": "pypi",
@@ -61,7 +61,7 @@
  "channel": "pypi",
  "description": "A SEAMM plugin for A SEAMM plug-in for Gaussian",
  "type": "MolSSI plug-in",
- "version": "2024.7.27"
+ "version": "2024.8.23"
  },
  "geometry-analysis-step": {
  "channel": "pypi",
@@ -79,7 +79,7 @@
  "channel": "pypi",
  "description": "A SEAMM plug-in which provides loops in flowcharts.",
  "type": "MolSSI plug-in",
- "version": "2024.8.21"
+ "version": "2024.8.23"
  },
  "molsystem": {
  "channel": "conda-forge",
@@ -139,7 +139,7 @@
  "channel": "pypi",
  "description": "A SEAMM plug-in to read common formats in computational chemistry",
  "type": "MolSSI plug-in",
- "version": "2024.7.28"
+ "version": "2024.8.23"
  },
  "reference-handler": {
  "channel": "conda-forge",

environments/seamm_pinned.yml

@@ -46,18 +46,18 @@ dependencies:
  - fhi-aims-step==2024.7.30
  - forcefield-step==2024.6.30
  - from-smiles-step==2023.11.10
- - gaussian-step==2024.7.27
+ - gaussian-step==2024.8.23
  - geometry-analysis-step==2023.1.14
  - lammps-step==2024.8.22
- - loop-step==2024.8.21
+ - loop-step==2024.8.23
  - mopac-step==2024.8.21
  - packmol-step==2024.7.25
  - properties-step==2023.7.31
  - psi4-step==2024.7.30
  - qcarchive-step==2023.3.30
  - quickmin-step==2024.5.7
  - rdkit-step==2023.2.22
- - read-structure-step==2024.7.28
+ - read-structure-step==2024.8.23
  - set-cell-step==2021.10.14
  - strain-step==2022.11.7
  - supercell-step==2023.11.5