New SEAMM package database

0. seamm-ff-util changed from 2025.1.21 (pypi) to 2024.6.27 (conda-forge)
1. torchani-step changed from 2025.2.7 to 2025.3.10

Author: GitHub Action

environments/SEAMM_packages.json

@@ -1,7 +1,7 @@
 {
     "conceptdoi": "10.5281/zenodo.7789853",
-    "date": "2025-03-10T05:20:01.311684+00:00",
-    "doi": "10.5281/zenodo.14997654",
+    "date": "2025-03-11T05:23:25.609356+00:00",
+    "doi": "10.5281/zenodo.15003875",
     "metadata": {
         "3rd-party plug-in": {
             "pyxtal-step": {
@@ -23,6 +23,10 @@
             },
             "seamm": {
                 "dependencies": {
+                    "pmw": {
+                        "comment": "conda-forge version is old and does not work",
+                        "repository": "pypi"
+                    },
                     "psutil": {
                         "comment": "pip cannot install, so insist on conda",
                         "repository": "conda-forge"
@@ -66,7 +70,7 @@
             },
             "seamm-ff-util": {
                 "description": "Utility routines for handling forcefields in SEAMM",
-                "repository": "pypi"
+                "repository": "conda-forge"
             },
             "seamm-geometric": {
                 "description": "Connector between geomeTRIC and SEAMM",
@@ -420,10 +424,10 @@
             "version": "2025.1.3"
         },
         "seamm-ff-util": {
-            "channel": "pypi",
+            "channel": "conda-forge",
             "description": "Utility routines for handling forcefields in SEAMM",
             "type": "Core package",
-            "version": "2025.1.21"
+            "version": "2024.6.27"
         },
         "seamm-geometric": {
             "channel": "pypi",
@@ -507,7 +511,7 @@
             "channel": "pypi",
             "description": "A SEAMM plug-in for the TorchANI ML models",
             "type": "MolSSI plug-in",
-            "version": "2025.2.7"
+            "version": "2025.3.10"
         }
     }
 }

environments/seamm.yml

@@ -11,6 +11,7 @@ dependencies:
   - seamm
   - seamm-dashboard
   - seamm-datastore
+  - seamm-ff-util
   - seamm-installer
   - seamm-util
   - seamm-widgets
@@ -39,7 +40,6 @@ dependencies:
       # Core packages
       - seamm-ase
       - seamm-exec
-      - seamm-ff-util
       - seamm-geometric
       - seamm-jobserver
 
@@ -77,3 +77,8 @@ dependencies:
 
       # 3rd-party plug-ins
       - pyxtal-step
+
+      # Dependencies that require special handling
+
+      # seamm: conda-forge version is old and does not work
+      - pmw

environments/seamm_pinned.yml

@@ -11,6 +11,7 @@ dependencies:
   - seamm==2025.3.4
   - seamm-dashboard==2024.6.2
   - seamm-datastore==2024.6.2
+  - seamm-ff-util==2024.6.27
   - seamm-installer==2025.3.9
   - seamm-util==2024.8.22
   - seamm-widgets==2024.10.10
@@ -39,7 +40,6 @@ dependencies:
       # Core packages
       - seamm-ase==2025.2.7
       - seamm-exec==2025.1.3
-      - seamm-ff-util==2025.1.21
       - seamm-geometric==2025.2.7
       - seamm-jobserver==2024.3.12
 
@@ -73,7 +73,12 @@ dependencies:
       - table-step==2023.11.10
       - thermal-conductivity-step==2024.6.3
       - thermochemistry-step==2025.1.31
-      - torchani-step==2025.2.7
+      - torchani-step==2025.3.10
 
       # 3rd-party plug-ins
       - pyxtal-step==2021.7.29
+
+      # Dependencies that require special handling
+
+      # seamm: conda-forge version is old and does not work
+      - pmw