From 02cf3ae8c10c4d4d4348c87b68281547efd863b8 Mon Sep 17 00:00:00 2001
From: "Matthew W. Thompson" <mattwthompson@protonmail.com>
Date: Tue, 5 May 2026 10:07:30 -0500
Subject: [PATCH 1/2] Update environment

---
 devtools/conda-envs/full-stack.yaml | 20 ++++++++++++--------
 1 file changed, 12 insertions(+), 8 deletions(-)

diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml
index 34eca62..930c9ec 100644
--- a/devtools/conda-envs/full-stack.yaml
+++ b/devtools/conda-envs/full-stack.yaml
@@ -7,12 +7,12 @@ dependencies:
   - setuptools =81
   - pip
   - numpy >=2.4
-  - pydantic >=2,<3,!=2.12
+  - pydantic =2.11.10
   - pint >=0.25
   - openff-toolkit >=0.18
+  - ambertools =24.8  # just to help solver
   - openff-fragmenter
-  - openff-interchange >=0.5
-  - openff-packmol >=0.1
+  - openff-interchange >=0.5.2
   - pymbar
   - pytest
   - pytest-randomly
@@ -24,7 +24,7 @@ dependencies:
   - bson
   - msgpack-python
   - openeye-toolkits >=2025
-  - rdkit !=2024.03.6,!=2024.09.1
+  - rdkit >=2025.09.5
   - intermol
 
     # Recharge
@@ -36,12 +36,16 @@ dependencies:
   - openff-qcsubmit
   - qcarchivetesting
   - qcfractalcompute
-  - h5py
-  - psi4 =1.9
+  - h5py =3.16
+  - psi4 =1.9.1
 
-  - openff-nagl
+  - openff-nagl >=0.5
+  - pytorch =2.8
+  - pytorch-lightning =2.6.1
 
   - gromacs >=2024
   # https://github.com/conda-forge/lammps-feedstock/issues/207
-  - lammps >=2023.08.02
+  - lammps >=2024.08.29
   - openmpi =4
+
+  - icu=75 # just to help solver
\ No newline at end of file

From fe0cfc110a484508b9066f1148139460a9ffa7be Mon Sep 17 00:00:00 2001
From: "pre-commit-ci[bot]"
 <66853113+pre-commit-ci[bot]@users.noreply.github.com>
Date: Tue, 5 May 2026 15:08:20 +0000
Subject: [PATCH 2/2] [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci
---
 devtools/conda-envs/full-stack.yaml | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/devtools/conda-envs/full-stack.yaml b/devtools/conda-envs/full-stack.yaml
index 930c9ec..885c5f4 100644
--- a/devtools/conda-envs/full-stack.yaml
+++ b/devtools/conda-envs/full-stack.yaml
@@ -48,4 +48,4 @@ dependencies:
   - lammps >=2024.08.29
   - openmpi =4
 
-  - icu=75 # just to help solver
\ No newline at end of file
+  - icu=75 # just to help solver