From 68b86f13dc6be40ef13978b9c975146b71b6c9de Mon Sep 17 00:00:00 2001 From: Rohit Goswami Date: Thu, 4 Dec 2025 08:40:16 -0500 Subject: [PATCH 1/2] chore(mtaplumed): update versions --- examples/metatomic-plumed/environment.yml | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/examples/metatomic-plumed/environment.yml b/examples/metatomic-plumed/environment.yml index e70c9977..7e368826 100644 --- a/examples/metatomic-plumed/environment.yml +++ b/examples/metatomic-plumed/environment.yml @@ -10,13 +10,13 @@ dependencies: - matplotlib - pip: - --extra-index-url https://download.pytorch.org/whl/cpu - - torch==2.7.1 + - torch - ase - numpy - chemiscope - ipi>=3.1.5 - metatomic[torch] - - featomic-torch<=0.7.0 + - featomic-torch==0.7.2 variables: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu PLUMED_KERNEL: $CONDA_PREFIX/lib/libplumedKernel.so From 30aee82f90b3e68acc89eaecdb64e19496c73b59 Mon Sep 17 00:00:00 2001 From: Guillaume Fraux Date: Thu, 4 Dec 2025 15:19:24 +0100 Subject: [PATCH 2/2] Pin libtorch and libmetatomic-torch to the same version in conda and pip --- examples/metatomic-plumed/environment.yml | 10 ++++++---- 1 file changed, 6 insertions(+), 4 deletions(-) diff --git a/examples/metatomic-plumed/environment.yml b/examples/metatomic-plumed/environment.yml index 7e368826..46f2b874 100644 --- a/examples/metatomic-plumed/environment.yml +++ b/examples/metatomic-plumed/environment.yml @@ -8,15 +8,17 @@ dependencies: - py-plumed-metatomic - lammps-metatomic - matplotlib + - libtorch==2.8 + - libmetatomic-torch==0.1.6 - pip: - --extra-index-url https://download.pytorch.org/whl/cpu - - torch + - torch==2.8 - ase - numpy - chemiscope - - ipi>=3.1.5 - - metatomic[torch] - - featomic-torch==0.7.2 + - ipi>=3.1.5 + - metatomic-torch==0.1.6 + - featomic[torch] variables: PIP_EXTRA_INDEX_URL: https://download.pytorch.org/whl/cpu PLUMED_KERNEL: $CONDA_PREFIX/lib/libplumedKernel.so