New SEAMM package database

0. seamm added to SEAMM
1. seamm-util added to SEAMM
2. seamm-installer added to SEAMM
3. seamm-dashboard added to SEAMM
4. seamm-widgets added to SEAMM
5. seamm-jobserver added to SEAMM
6. seamm-datastore added to SEAMM
7. seamm-exec added to SEAMM
8. qcarchive-step added to SEAMM
9. rdkit-step added to SEAMM
10. torchani-step added to SEAMM
11. properties-step added to SEAMM
12. geometry-analysis-step added to SEAMM
13. fhi-aims-step added to SEAMM
14. set-cell-step added to SEAMM
15. diffusivity-step added to SEAMM
16. strain-step added to SEAMM
17. thermal-conductivity-step added to SEAMM
18. supercell-step added to SEAMM
19. crystal-builder-step added to SEAMM
20. custom-step added to SEAMM
21. seamm-ff-util added to SEAMM
22. table-step added to SEAMM
23. gaussian-step added to SEAMM
24. read-structure-step added to SEAMM
25. from-smiles-step added to SEAMM
26. pyxtal-step added to SEAMM
27. packmol-step added to SEAMM
28. loop-step added to SEAMM
29. control-parameters-step added to SEAMM
30. psi4-step added to SEAMM
31. quickmin-step added to SEAMM
32. mopac-step added to SEAMM
33. forcefield-step added to SEAMM
34. lammps-step added to SEAMM
35. dftbplus-step added to SEAMM
36. molsystem added to SEAMM
37. reference-handler added to SEAMM

environments/SEAMM_packages.json

@@ -1,5 +1,5 @@
 {
- "date": "2024-03-22T17:09:11.800901+00:00",
+ "date": "2024-03-23T05:31:52.076710+00:00",
  "doi": "10.5281/zenodo.7860696",
  "packages": {
  "control-parameters-step": {
@@ -66,7 +66,7 @@
  "channel": "pypi",
  "description": "A SEAMM plug-in for LAMMPS, a forcefield-based molecular dynamics code.",
  "type": "MolSSI plug-in",
- "version": "2024.3.21"
+ "version": "2024.3.22"
  },
  "loop-step": {
  "channel": "pypi",
@@ -222,7 +222,7 @@
  "channel": "pypi",
  "description": "A SEAMM plug-in for Thermal Conductivity",
  "type": "MolSSI plug-in",
- "version": "2024.1.5"
+ "version": "2024.3.22"
  },
  "torchani-step": {
  "channel": "pypi",

environments/seamm.yml

@@ -44,7 +44,7 @@ dependencies:
  - from-smiles-step==2023.11.10
  - gaussian-step==2024.1.19
  - geometry-analysis-step==2023.1.14
- - lammps-step==2024.3.21
+ - lammps-step==2024.3.22
  - loop-step==2023.11.9
  - mopac-step==2024.3.17
  - packmol-step==2024.3.20.2
@@ -58,7 +58,7 @@ dependencies:
  - strain-step==2022.11.7
  - supercell-step==2023.11.5
  - table-step==2023.11.10
- - thermal-conductivity-step==2024.1.5
+ - thermal-conductivity-step==2024.3.22
  - torchani-step==2023.2.28
 
  # 3rd-party plug-ins