New SEAMM package database

0. seamm changed from 2024.7.28 (conda-forge) to 2024.8.17 (pypi)
1. seamm-ase changed from 2024.8.2.1 to 2024.8.17
2. mopac-step changed from 2024.7.29 to 2024.8.17
3. molsystem changed from 2024.8.5 to 2024.8.17

environments/SEAMM_packages.json

@@ -1,7 +1,7 @@
 {
  "conceptdoi": "10.5281/zenodo.7789853",
- "date": "2024-08-17T05:37:39.372894+00:00",
- "doi": "10.5281/zenodo.13334934",
+ "date": "2024-08-18T05:37:20.279041+00:00",
+ "doi": "10.5281/zenodo.13337187",
  "packages": {
  "control-parameters-step": {
  "channel": "pypi",
@@ -85,13 +85,13 @@
  "channel": "pypi",
  "description": "molsystem",
  "type": "Core package",
- "version": "2024.8.5"
+ "version": "2024.8.17"
  },
  "mopac-step": {
  "channel": "pypi",
  "description": "A SEAMM plug-in to setup, run and analyze semiempirical calculations with MOPAC",
  "type": "MolSSI plug-in",
- "version": "2024.7.29"
+ "version": "2024.8.17"
  },
  "packmol-step": {
  "channel": "pypi",
@@ -148,16 +148,16 @@
  "version": "0.9.1"
  },
  "seamm": {
- "channel": "conda-forge",
+ "channel": "pypi",
  "description": "The core of the SEAMM environment and graphical interface.",
  "type": "Core package",
- "version": "2024.7.28"
+ "version": "2024.8.17"
  },
  "seamm-ase": {
  "channel": "pypi",
  "description": "Connector between SEAMM and ASE",
  "type": "3rd-party plug-in",
- "version": "2024.8.2.1"
+ "version": "2024.8.17"
  },
  "seamm-dashboard": {
  "channel": "conda-forge",

environments/seamm.yml

@@ -15,7 +15,6 @@ dependencies:
  - qcportal
 
  - reference-handler
- - seamm
  - seamm-dashboard
  - seamm-datastore
  - seamm-ff-util
@@ -31,6 +30,7 @@ dependencies:
  - pip:
  # Core packages
  - molsystem
+ - seamm
  - seamm-exec
  - seamm-jobserver
 

environments/seamm_pinned.yml

@@ -17,7 +17,6 @@ dependencies:
 
 # Core packages
  - reference-handler==0.9.1
- - seamm==2024.7.28
  - seamm-dashboard==2024.6.2
  - seamm-datastore==2024.6.2
  - seamm-ff-util==2024.6.27
@@ -32,7 +31,8 @@ dependencies:
  # PyPi packages
  - pip:
  # Core packages
- - molsystem==2024.8.5
+ - molsystem==2024.8.17
+ - seamm==2024.8.17
  - seamm-exec==2024.7.25
  - seamm-jobserver==2024.3.12
 
@@ -50,7 +50,7 @@ dependencies:
  - geometry-analysis-step==2023.1.14
  - lammps-step==2024.7.31
  - loop-step==2024.8.16
- - mopac-step==2024.7.29
+ - mopac-step==2024.8.17
  - packmol-step==2024.7.25
  - properties-step==2023.7.31
  - psi4-step==2024.7.30
@@ -67,5 +67,5 @@ dependencies:
 
  # 3rd-party plug-ins
  - pyxtal-step==2021.7.29
- - seamm-ase==2024.8.2.1
+ - seamm-ase==2024.8.17
  - structure-step==2024.8.4