From f0dc97a6749f0cef06b4ec4b4b7edca174a5ac2c Mon Sep 17 00:00:00 2001 From: "J. George" Date: Thu, 14 Nov 2024 14:54:08 +0100 Subject: [PATCH] Update pyproject.toml --- pyproject.toml | 6 ++++-- 1 file changed, 4 insertions(+), 2 deletions(-) diff --git a/pyproject.toml b/pyproject.toml index f0bcc50fa..0fba4e625 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -24,7 +24,7 @@ classifiers = [ requires-python = ">=3.10,<3.12" dependencies = [ "pymatgen>=2024.9.17.1", - "atomate2[strict]==0.0.18", + "atomate2[strict]>=0.0.18", "ase==3.23.0", "matgl==1.1.3", "numpy==1.26.4", @@ -63,7 +63,7 @@ docs = [ ] strict = [ - "pymatgen>=2024.8.9", + "pymatgen==2024.10.3", #? "atomate2[strict]==0.0.18", "matgl==1.1.3", "quippy-ase==0.9.14; python_version < '3.12'", @@ -75,6 +75,8 @@ strict = [ "typing", "dgl==2.1.0", "torchdata==0.7.1", + "nequip==0.6.1", + "hiphive==1.3.1", ] dev = ["pre-commit>=2.12.1"] tests = ["pytest", "pytest-mock", "pytest-split", "pytest-cov", "types-setuptools"]