From 287e765f730248b3a1a6bfe9d54b69fd62b14397 Mon Sep 17 00:00:00 2001 From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> Date: Wed, 8 Jan 2025 16:55:07 +0000 Subject: [PATCH 1/2] Update mlips --- README.md | 6 +++--- docs/source/getting_started/getting_started.rst | 6 +++--- pyproject.toml | 6 +++--- 3 files changed, 9 insertions(+), 9 deletions(-) diff --git a/README.md b/README.md index 2f29d2cf..59f51fbf 100644 --- a/README.md +++ b/README.md @@ -20,11 +20,11 @@ Tools for machine learnt interatomic potentials - Python >= 3.10 - ASE >= 3.23 -- mace-torch = 0.3.8 +- mace-torch = 0.3.9 - chgnet = 0.3.8 (optional) - matgl = 1.1.3 (optional) -- sevenn = 0.10.0 (optional) -- alignn = 2024.5.27 (optional) +- sevenn = 0.10.3 (optional) +- alignn = 2024.12.02 (optional) All required and optional dependencies can be found in [pyproject.toml](pyproject.toml). diff --git a/docs/source/getting_started/getting_started.rst b/docs/source/getting_started/getting_started.rst index 5efc7ca0..bbe410cc 100644 --- a/docs/source/getting_started/getting_started.rst +++ b/docs/source/getting_started/getting_started.rst @@ -9,11 +9,11 @@ Dependencies - Python >= 3.10 - ASE >= 3.23 -- mace-torch = 0.3.8 +- mace-torch = 0.3.9 - chgnet = 0.3.8 (optional) - matgl = 1.1.3 (optional) -- sevenn = 0.10.0 (optional) -- alignn = 2024.5.27 (optional) +- sevenn = 0.10.3 (optional) +- alignn = 2024.12.02 (optional) All required and optional dependencies can be found in `pyproject.toml `_. diff --git a/pyproject.toml b/pyproject.toml index c1e53f36..aac0dc97 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,7 @@ readme = "README.md" dependencies = [ "ase<4.0,>=3.23", "codecarbon<3.0.0,>=2.5.0", - "mace-torch==0.3.8", + "mace-torch==0.3.9", "numpy<2.0.0,>=1.26.4", "phonopy<3.0.0,>=2.23.1", "pyyaml<7.0.0,>=6.0.1", @@ -39,7 +39,7 @@ dependencies = [ [project.optional-dependencies] alignn = [ - "alignn == 2024.5.27", + "alignn == 2024.12.02", ] chgnet = [ "chgnet == 0.3.8", @@ -49,7 +49,7 @@ m3gnet = [ "dgl == 2.1.0", ] sevennet = [ - "sevenn == 0.10.0", + "sevenn == 0.10.3", ] all = [ "janus-core[alignn]", From c3d2b4a0480c0104d1d701454118d9448bb63a79 Mon Sep 17 00:00:00 2001 From: ElliottKasoar <45317199+ElliottKasoar@users.noreply.github.com> Date: Mon, 20 Jan 2025 15:57:17 +0000 Subject: [PATCH 2/2] Revert alignn version bump --- README.md | 2 +- docs/source/getting_started/getting_started.rst | 2 +- pyproject.toml | 2 +- 3 files changed, 3 insertions(+), 3 deletions(-) diff --git a/README.md b/README.md index 59f51fbf..0b5fa80a 100644 --- a/README.md +++ b/README.md @@ -24,7 +24,7 @@ Tools for machine learnt interatomic potentials - chgnet = 0.3.8 (optional) - matgl = 1.1.3 (optional) - sevenn = 0.10.3 (optional) -- alignn = 2024.12.02 (optional) +- alignn = 2024.5.27 (optional) All required and optional dependencies can be found in [pyproject.toml](pyproject.toml). diff --git a/docs/source/getting_started/getting_started.rst b/docs/source/getting_started/getting_started.rst index bbe410cc..39a55141 100644 --- a/docs/source/getting_started/getting_started.rst +++ b/docs/source/getting_started/getting_started.rst @@ -13,7 +13,7 @@ Dependencies - chgnet = 0.3.8 (optional) - matgl = 1.1.3 (optional) - sevenn = 0.10.3 (optional) -- alignn = 2024.12.02 (optional) +- alignn = 2024.5.27 (optional) All required and optional dependencies can be found in `pyproject.toml `_. diff --git a/pyproject.toml b/pyproject.toml index aac0dc97..6add5d0d 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -39,7 +39,7 @@ dependencies = [ [project.optional-dependencies] alignn = [ - "alignn == 2024.12.02", + "alignn == 2024.5.27", ] chgnet = [ "chgnet == 0.3.8",