diff --git a/.github/workflows/testing.yml b/.github/workflows/testing.yml index 842eebe4..bc463d6b 100644 --- a/.github/workflows/testing.yml +++ b/.github/workflows/testing.yml @@ -20,7 +20,7 @@ jobs: - name: Setup Mambaforge uses: conda-incubator/setup-miniconda@v3 with: - python-version: "3.11" + python-version: "3.12" miniforge-version: latest condarc-file: .condarc environment-file: environment.yml diff --git a/base/Dockerfile b/base/Dockerfile index 7ee87165..39488957 100755 --- a/base/Dockerfile +++ b/base/Dockerfile @@ -1,4 +1,4 @@ -ARG ROOT_CONTAINER=quay.io/jupyter/base-notebook:b74418220768 +ARG ROOT_CONTAINER=quay.io/jupyter/base-notebook:82d322f00937 ARG BASE_CONTAINER=$ROOT_CONTAINER FROM $BASE_CONTAINER diff --git a/base/environment.yml b/base/environment.yml index 4366b44b..f7e00f8a 100644 --- a/base/environment.yml +++ b/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 +- git =2.51.0 +- mkl =2024.2.2 # [linux] +- pyiron_base =0.15.4 diff --git a/md/environment.yml b/md/environment.yml index 1050756f..00fa1bd9 100644 --- a/md/environment.yml +++ b/md/environment.yml @@ -2,9 +2,9 @@ channels: - conda-forge - nodefaults dependencies: +- lammps =2024.08.29=*openmpi* # [unix] +- nglview =3.1.4 - pyiron =0.5.2 -- pyiron_atomistics =0.7.20 - pyiron-data =0.0.30 -- nglview =3.1.4 -- lammps =2023.08.02=*openmpi* +- pyiron_atomistics =0.8.1 - openkim-models =2021.01.28 diff --git a/mpie_cmti/Dockerfile b/mpie_cmti/Dockerfile index a967c51a..b5cf971b 100755 --- a/mpie_cmti/Dockerfile +++ b/mpie_cmti/Dockerfile @@ -1,4 +1,4 @@ -ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:b74418220768 AS root_image +ARG ROOT_IMAGE=quay.io/jupyter/base-notebook:82d322f00937 AS root_image FROM $ROOT_IMAGE MAINTAINER Jan Janssen , Marian Bruns diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml index 9f99ff17..8da9ae8c 100644 --- a/mpie_cmti/environment.yml +++ b/mpie_cmti/environment.yml @@ -2,48 +2,68 @@ channels: - conda-forge - nodefaults dependencies: +- ase =3.26.0 - aimsgb =1.1.1 +- assyst =0.8.0 # [unix] +- atomistics =0.3.0 - atomicrex =1.0.4 - bader =1.0.5 +- black =25.1.0 - bokeh =3.8.0 - calphy =1.4.3 +- conda =25.7.0 +- conda-smithy =3.52.2 +- custodian =2025.8.13 +- executorlib =1.7.1 - fitsnap3 =3.1.0.4 - flux-core =0.64.0 -- git =2.46.0 -- gpaw =24.6.0=*openmpi* -- gpaw-data =0.9.20000 +- git =2.51.0 +- grace-tensorpotential =0.5.3 # [unix] +- graphviz =12.0.0 +- h5io =0.2.5 +- h5io_browser =0.2.3 +- iprpy-data =2023.07.25 - jupyter-server-proxy =4.4.0 - jupyterhub =5.2.1 -- lammps =2023.08.02=*openmpi* +- lammps =2024.08.29=*openmpi* # [unix] +- landau =1.4 - llama-index =0.14.4 - matgl =1.1.2 -- maxvolpy =0.3.8 - nbgitpuller =1.2.2 - netcdf4 =1.7.2 +- mamba =2.2.0 +- matplotlib-base =3.10.6 +- mkl =2024.2.2 # [linux] +- mpi4py =4.1.0 +- mypy =1.18.2 - nglview =3.1.4 -- mkl =2023.2.0 - mlip =3.0 -- numba =0.60.0 - openkim-models =2021.01.28 -- psycopg2 =2.9.9 +- psycopg2 =2.9.10 +- pygraphviz =1.14 - 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_snippets =1.0.1 - pyiron_contrib =0.1.19 - pyiron_potentialfit =0.3.12 -- pyiron_workflow =0.13.3 +- pyiron_workflow =0.15.3 - pyiron_gui =0.0.12 - pyironflow =0.0.20 -- python-ace =0.3.0 -- pytorch =2.1.2 -- pyxtal =1.0.9 +- pylammpsmpi =0.3.3 +- pymace =0.3.14 # [unix] +- pysqa =0.3.2 +- python =3.12.10 +- python-ace =0.3.1 # [unix] +- python-ternary =1.0.8 +- pytorch =2.5.1 # [unix] +- pyxtal =1.1.1 +- qe =7.5 # [unix64] - runner =1.3 +- seaborn =0.13.2 - sphinxdft =3.1 - sqsgenerator =0.3 - structdbrest =0.0.1 - sysroot_linux-64 =2.17 -- tensorflow =2.17.0 -- dscribe =2.1.2 -- landau =1.4 -- backports.tarfile +- tensorflow =2.18.0 diff --git a/potentialworkshop/environment.yml b/potentialworkshop/environment.yml index cd0c27d3..9f0aa81f 100644 --- a/potentialworkshop/environment.yml +++ b/potentialworkshop/environment.yml @@ -2,11 +2,11 @@ channels: - conda-forge - nodefaults dependencies: -- atomicrex =1.0.3 -- runner =1.2 -- structdbrest =0.0.1 -- pyiron_potentialfit =0.3.7 -- nbgitpuller =1.2.2 -- python-ace =0.3.0 +- atomicrex =1.0.4 - calphy =1.4.3 -- pyxtal =1.0.9 +- nbgitpuller =1.2.2 +- pyiron_potentialfit =0.3.12 +- python-ace =0.3.1 # [unix] +- pyxtal =1.1.1 +- runner =1.3 +- structdbrest =0.0.1 diff --git a/pyiron/environment.yml b/pyiron/environment.yml index 41862185..aa114825 100644 --- a/pyiron/environment.yml +++ b/pyiron/environment.yml @@ -3,5 +3,3 @@ channels: - nodefaults dependencies: - sphinxdft =3.1 -- gpaw =24.6.0=*openmpi* -- gpaw-data = 0.9.20000