diff --git a/environments/SEAMM_packages.json b/environments/SEAMM_packages.json index 058db1d..7cf21c0 100644 --- 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 index af8b0a5..5235bd2 100644 --- 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 \ No newline at end of file diff --git a/environments/seamm_pinned.yml b/environments/seamm_pinned.yml index e4ad5e5..5bb284f 100644 --- 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 \ No newline at end of file