From b4b3477e474084e3696ebf80f0ac088644da7993 Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Wed, 15 Oct 2025 14:36:43 +0200 Subject: [PATCH 1/2] Apply suggestions from mamba install "numpy>2" --- base/environment.yml | 6 +++--- md/environment.yml | 4 ++-- mpie_cmti/environment.yml | 20 ++++++++------------ pyiron/environment.yml | 2 -- requirements.txt | 6 +++--- 5 files changed, 16 insertions(+), 22 deletions(-) diff --git a/base/environment.yml b/base/environment.yml index 4366b44b..6997ba3c 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 =2024.2.0 +- pyiron_base =0.15.3 diff --git a/md/environment.yml b/md/environment.yml index dca11b9d..20d96d01 100644 --- a/md/environment.yml +++ b/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 diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml index 515f2fbb..22be4248 100644 --- a/mpie_cmti/environment.yml +++ b/mpie_cmti/environment.yml @@ -9,40 +9,36 @@ 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 - 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 =2024.2.0 - mlip =3.0 - numba =0.62.1 - openkim-models =2021.01.28 - 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 =0.15.3 - pyiron_contrib =0.1.19 -- pyiron_potentialfit =0.3.12 -- pyiron_workflow =0.13.3 +- 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 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 diff --git a/requirements.txt b/requirements.txt index bd76c547..bb8a416a 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,10 +1,10 @@ pyiron==0.5.2 -pyiron-base==0.15.1 -pyiron-atomistics==0.7.20 +pyiron-base==0.15.3 +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-workflow==0.15.4 pyiron-potentialfit==0.3.12 pyironflow==0.0.20 aimsgb==1.1.1 From 60db98cacbc80f449bf565cee8698d7976a8a57a Mon Sep 17 00:00:00 2001 From: Niklas Siemer <70580458+niklassiemer@users.noreply.github.com> Date: Wed, 15 Oct 2025 14:41:12 +0200 Subject: [PATCH 2/2] use pyiron_base=0.15.4 --- base/environment.yml | 2 +- mpie_cmti/environment.yml | 2 +- requirements.txt | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/base/environment.yml b/base/environment.yml index 6997ba3c..a2889484 100644 --- a/base/environment.yml +++ b/base/environment.yml @@ -4,4 +4,4 @@ channels: dependencies: - git =2.51.0 - mkl =2024.2.0 -- pyiron_base =0.15.3 +- pyiron_base =0.15.4 diff --git a/mpie_cmti/environment.yml b/mpie_cmti/environment.yml index 22be4248..227e50c0 100644 --- a/mpie_cmti/environment.yml +++ b/mpie_cmti/environment.yml @@ -25,7 +25,7 @@ dependencies: - pyiron =0.5.2 - pyiron-data =0.0.30 - pyiron_atomistics =0.8.1 -- pyiron_base =0.15.3 +- pyiron_base =0.15.4 - pyiron_contrib =0.1.19 - pyiron_workflow =0.15.4 - pyiron_gui =0.0.12 diff --git a/requirements.txt b/requirements.txt index bb8a416a..4f2b2543 100644 --- a/requirements.txt +++ b/requirements.txt @@ -1,5 +1,5 @@ pyiron==0.5.2 -pyiron-base==0.15.3 +pyiron-base==0.15.4 pyiron-atomistics==0.8.1 pyiron-continuum==0.0.8 pyiron-contrib==0.1.19