From 9dd73237f655b1cd31bf566108b50c0b9a024f88 Mon Sep 17 00:00:00 2001
From: tlfobe <lenny@DESKTOP-HTCAJ46>
Date: Tue, 17 Sep 2024 12:39:50 -0600
Subject: [PATCH] updated test_env to include bespokefit and other requirements

---
 environment.yml                                 |   4 +++-
 .../data/topology_manager/top_manager.pkl       | Bin 770 -> 877 bytes
 test_env.yml                                    |   8 ++++++++
 3 files changed, 11 insertions(+), 1 deletion(-)

diff --git a/environment.yml b/environment.yml
index ab2bca71..f50bcdb4 100644
--- a/environment.yml
+++ b/environment.yml
@@ -1,6 +1,8 @@
-name: ts_env
+name: terphenyl
 channels:
   - conda-forge
+  - omnia
+  - openeye
 dependencies:
   - python=3.11
   - ca-certificates
diff --git a/terphenyl_simulations/data/topology_manager/top_manager.pkl b/terphenyl_simulations/data/topology_manager/top_manager.pkl
index 9b5bb81689094c3b68611932c170cb51d0b4674a..f538717fe4918ba8b6e82fc1dfc28c63e06ca713 100644
GIT binary patch
delta 116
zcmZo-d&|b!z%n(7c_XVm6QjmteMZm8y-bB1J#595#U-h^ll_<^{CdQ5^9$ljQcH>w
ub5o1rAu@XDMfp<_d-zK73-WXF(<|fCGILUkr^HUdt{SLpN@6Jx=m7vg2P>lh

delta 27
jcmaFM*2Kozz%una(?(W%rpcQbRVHULO=Br8E!6`6f@BF8

diff --git a/test_env.yml b/test_env.yml
index bc763e6f..6d772d01 100644
--- a/test_env.yml
+++ b/test_env.yml
@@ -28,4 +28,12 @@ dependencies:
   - openssl
   - openbabel
   - gromacs
+  - openmm
+  - openff-units
+  - cachetools
+  - xmltodict
+  - openff-toolkit
+  - openff-bespokefit
+  - openff-interchange
+  - qcportal[version='<0.50']
 prefix: /home/lenny/miniforge3/envs/terphenyl