try to update pyiron_atomistics and pyiron_workflow

base/environment.yml

@@ -2,6 +2,6 @@ channels:
 - conda-forge
 - nodefaults
 dependencies:
-- pyiron_base =0.15.1
-- git =2.46.0
-- mkl =2023.2.0
+- pyiron_base =0.15.4
+- git =2.51.0
+- mkl =2024.2.2

md/environment.yml

@@ -3,8 +3,8 @@ channels:
 - nodefaults
 dependencies:
 - pyiron =0.5.2
-- pyiron_atomistics =0.7.20
+- pyiron_atomistics =0.8.1
 - pyiron-data =0.0.30
 - nglview =3.1.4
-- lammps =2024.06.27=*openmpi*
+- lammps =2024.08.29=*openmpi*
 - openkim-models =2021.01.28

mpie_cmti/environment.yml

@@ -9,40 +9,40 @@ dependencies:
 - calphy =1.4.3
 - fitsnap3 =3.1.0.4
 - flux-core =0.78.0
-- git =2.46.0
-- gpaw =24.6.0=*openmpi*
-- gpaw-data =0.9.20000
+- git =2.51.0
+- gpaw =25.7.0=*openmpi*
+- gpaw-data =1.0.1
 - jupyter-server-proxy =4.4.0
 - jupyterhub =5.2.1
-- lammps =2024.06.27=*openmpi*
+- lammps =2024.08.29=*openmpi*
 - llama-index =0.14.4
-- matgl =1.0.0
 - nbgitpuller =1.2.2
 - netcdf4 =1.7.2
 - nglview =3.1.4
-- mkl =2023.2.0
+- mkl =2024.2.2
 - mlip =3.0
 - numba =0.62.1
 - openkim-models =2021.01.28
+- openmpi =5.0.8
 - psycopg2 =2.9.10
 - pyiron =0.5.2
 - pyiron-data =0.0.30
-- pyiron_atomistics =0.7.20
-- pyiron_base =0.15.1
+- pyiron_atomistics =0.8.1
+- pyiron_base =0.15.4
 - pyiron_contrib =0.1.19
-- pyiron_potentialfit =0.3.12
-- pyiron_workflow =0.13.3
+- pyiron_potentialfit =0.3.0
+- pyiron_workflow =0.15.4
 - pyiron_gui =0.0.12
 - pyironflow =0.0.20
 - python-ace =0.3.1
-- pytorch =2.3.1
+- pytorch =2.5.1
 - pyxtal =1.0.9
 - runner =1.3
 - sphinxdft =3.1
 - sqsgenerator =0.3
 - structdbrest =0.0.1
 - sysroot_linux-64 =2.17
-- tensorflow =2.17.0
+- tensorflow =2.18.0
 - dscribe =2.1.2
 - landau =1.4
 - backports.tarfile

pyiron/environment.yml

@@ -3,5 +3,5 @@ channels:
 - nodefaults
 dependencies:
 - sphinxdft =3.1
-- gpaw =24.6.0=*openmpi*
-- gpaw-data = 0.9.20000
+- gpaw =25.7.0=*openmpi*
+- openmpi =5.0.8

requirements.txt

@@ -1,18 +1,18 @@
 pyiron==0.5.2
-pyiron-base==0.15.1
-pyiron-atomistics==0.7.20
+pyiron-base==0.15.4
+pyiron-atomistics==0.8.1
 pyiron-continuum==0.0.8
 pyiron-contrib==0.1.19
 pyiron-experimental==0.0.3
-pyiron-workflow==0.13.3
-pyiron-potentialfit==0.3.12
+pyiron-workflow==0.15.4
+pyiron-potentialfit==0.3.0
 pyironflow==0.0.20
 aimsgb==1.1.1
 calphy==1.4.3
 damask==3.0.0
 fenics==2019.1.0
-gpaw==24.6.0
-hyperspy==2.2.0
+gpaw==25.7.0
+hyperspy==25.7.02.2.0
 jupyter-server-proxy==4.4.0
 nbgitpuller==1.2.2
 nglview==3.1.4
@@ -26,8 +26,8 @@ seaborn==0.13.2
 structdbrest==0.0.1
 temmeta==0.0.6
 vtk==9.2.6
-pytorch==2.3.1
-tensorflow==2.17.0
+pytorch==2.5.1
+tensorflow==2.18.0
 llama-index==0.14.4
 netcdf4==1.7.2
 bokeh==3.8.0