Apply changes suggested by mamba install python=3.12

Author: niklassiemer

md/environment.yml

@@ -6,5 +6,5 @@ dependencies:
 - pyiron_atomistics =0.7.20
 - pyiron-data =0.0.30
 - nglview =3.1.4
-- lammps =2023.08.02=*openmpi*
+- lammps =2024.06.27=*openmpi*
 - openkim-models =2021.01.28

mpie_cmti/environment.yml

@@ -8,24 +8,24 @@ dependencies:
 - bokeh =3.8.0
 - calphy =1.4.3
 - fitsnap3 =3.1.0.4
-- flux-core =0.64.0
+- flux-core =0.78.0
 - git =2.46.0
 - gpaw =24.6.0=*openmpi*
 - gpaw-data =0.9.20000
 - jupyter-server-proxy =4.4.0
 - jupyterhub =5.2.1
-- lammps =2023.08.02=*openmpi*
+- lammps =2024.06.27=*openmpi*
 - llama-index =0.14.4
-- matgl =1.1.2
+- matgl =1.0.0
 - maxvolpy =0.3.8
 - nbgitpuller =1.2.2
 - netcdf4 =1.7.2
 - nglview =3.1.4
 - mkl =2023.2.0
 - mlip =3.0
-- numba =0.60.0
+- numba =0.62.1
 - openkim-models =2021.01.28
-- psycopg2 =2.9.9
+- psycopg2 =2.9.10
 - pyiron =0.5.2
 - pyiron-data =0.0.30
 - pyiron_atomistics =0.7.20
@@ -35,8 +35,8 @@ dependencies:
 - pyiron_workflow =0.13.3
 - pyiron_gui =0.0.12
 - pyironflow =0.0.20
-- python-ace =0.3.0
-- pytorch =2.1.2
+- python-ace =0.3.1
+- pytorch =2.3.1
 - pyxtal =1.0.9
 - runner =1.3
 - sphinxdft =3.1

requirements.txt

@@ -17,7 +17,7 @@ jupyter-server-proxy==4.4.0
 nbgitpuller==1.2.2
 nglview==3.1.4
 pystem==0.0.26
-python-ace==0.3.0
+python-ace==0.3.1
 pyvista==0.44.2
 pyxem==0.20.0
 pyxtal==1.0.9
@@ -26,7 +26,7 @@ seaborn==0.13.2
 structdbrest==0.0.1
 temmeta==0.0.6
 vtk==9.2.6
-pytorch==2.1.2
+pytorch==2.3.1
 tensorflow==2.17.0
 llama-index==0.14.4
 netcdf4==1.7.2