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

Author: GitHub Action

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