New SEAMM package database

0. seamm changed from 2024.5.3.1 to 2024.5.26 1. seamm-dashboard changed from 2024.3.27 to 2024.5.24 2. diffusivity-step changed from 2023.9.4 to 2024.5.26
molssi-seamm · May 27, 2024 · fdd4ecf · fdd4ecf
1 parent 0b9ed10
commit fdd4ecf
Show file tree

Hide file tree

Showing 3 changed files with 184 additions and 16 deletions.
diff --git a/environments/SEAMM_packages.json b/environments/SEAMM_packages.json
@@ -1,7 +1,7 @@
 {
     "conceptdoi": "10.5281/zenodo.7789853",
-    "date": "2024-05-24T05:34:58.501759+00:00",
-    "doi": "10.5281/zenodo.11274043",
+    "date": "2024-05-27T15:07:29.870860+00:00",
+    "doi": "10.5281/zenodo.11355137",
     "packages": {
         "control-parameters-step": {
             "channel": "pypi",
@@ -31,7 +31,7 @@
             "channel": "pypi",
             "description": "A SEAMM plug-in for Diffusivity",
             "type": "MolSSI plug-in",
-            "version": "2023.9.4"
+            "version": "2024.5.26"
         },
         "energy-scan-step": {
             "channel": "pypi",
@@ -151,13 +151,13 @@
             "channel": "conda-forge",
             "description": "The core of the SEAMM environment and graphical interface.",
             "type": "Core package",
-            "version": "2024.5.3.1"
+            "version": "2024.5.26"
         },
         "seamm-dashboard": {
             "channel": "conda-forge",
             "description": "The Web Dashboard for SEAMM (Simulation Environment for Atomistic and Molecular Simulations).",
             "type": "Core package",
-            "version": "2024.3.27"
+            "version": "2024.5.24"
         },
         "seamm-datastore": {
             "channel": "conda-forge",

diff --git a/environments/seamm.yml b/environments/seamm.yml
@@ -10,10 +10,93 @@ dependencies:
   - psutil
     # The Dashboard fails with newer versions, so until fixed.
   - connexion<3.0
-    # qcportal requires apsw, which needs compiling and hence problems.
-  - qcportal
 
-    # Core packages
+
+
+
+
+#
+
+q
+c
+p
+o
+r
+t
+a
+l
+
+r
+e
+q
+u
+i
+r
+e
+s
+
+a
+p
+s
+w
+,
+
+w
+h
+i
+c
+h
+
+n
+e
+e
+d
+s
+
+c
+o
+m
+p
+i
+l
+i
+n
+g
+
+a
+n
+d
+
+h
+e
+n
+c
+e
+
+p
+r
+o
+b
+l
+e
+m
+s
+.
+
+
+
+
+-
+
+q
+c
+p
+o
+r
+t
+a
+l
+
 
   - molsystem
   - reference-handler
@@ -65,4 +148,4 @@ dependencies:
     - torchani-step
 
     # 3rd-party plug-ins
-    - pyxtal-step
+    - pyxtal-step
diff --git a/environments/seamm_pinned.yml b/environments/seamm_pinned.yml
@@ -10,15 +10,100 @@ dependencies:
   - psutil
     # The Dashboard fails with newer versions, so until fixed.
   - connexion<3.0
-    # qcportal requires apsw, which needs compiling and hence problems.
-  - qcportal
 
-    # Core packages
+
+
+
+
+#
+
+q
+c
+p
+o
+r
+t
+a
+l
+
+r
+e
+q
+u
+i
+r
+e
+s
+
+a
+p
+s
+w
+,
+
+w
+h
+i
+c
+h
+
+n
+e
+e
+d
+s
+
+c
+o
+m
+p
+i
+l
+i
+n
+g
+
+a
+n
+d
+
+h
+e
+n
+c
+e
+
+p
+r
+o
+b
+l
+e
+m
+s
+.
+
+
+
+
+-
+
+q
+c
+p
+o
+r
+t
+a
+l
+
+
 
+# Core packages
   - molsystem==2024.5.8
   - reference-handler==0.9.1
-  - seamm==2024.5.3.1
-  - seamm-dashboard==2024.3.27
+  - seamm==2024.5.26
+  - seamm-dashboard==2024.5.24
   - seamm-datastore==2024.3.13
   - seamm-ff-util==2023.8.27
   - seamm-installer==2024.4.22
@@ -40,7 +125,7 @@ dependencies:
     - crystal-builder-step==2022.7.31
     - custom-step==2023.12.12
     - dftbplus-step==2024.4.24
-    - diffusivity-step==2023.9.4
+    - diffusivity-step==2024.5.26
     - energy-scan-step==2024.5.23
     - fhi-aims-step==2024.1.19
     - forcefield-step==2024.1.10
@@ -65,4 +150,4 @@ dependencies:
     - torchani-step==2024.5.12.1
 
     # 3rd-party plug-ins
-    - pyxtal-step==2021.7.29
+    - pyxtal-step==2021.7.29