From eb268253d50b417074371358cf476a9fab4391da Mon Sep 17 00:00:00 2001
From: MBueschelberger <46421269+MBueschelberger@users.noreply.github.com>
Date: Thu, 31 Aug 2023 11:53:53 +0200
Subject: [PATCH] upgrade dependencies and debug full scale pydantic model (#5)

---
 osp/models/multiscale/co_pt111_full.py | 1 -
 setup.cfg                              | 2 +-
 2 files changed, 1 insertion(+), 2 deletions(-)

diff --git a/osp/models/multiscale/co_pt111_full.py b/osp/models/multiscale/co_pt111_full.py
index 7fe0468..a2aaa1d 100755
--- a/osp/models/multiscale/co_pt111_full.py
+++ b/osp/models/multiscale/co_pt111_full.py
@@ -82,7 +82,6 @@ def __post_init_post_parse__(self):
                 emmo.ReferenceRegion,
                 emmo.RandomSeed,
                 emmo.MolecularGeometry,
-                crystallography.UnitCell,
             ]:
                 input_cuds = self.pes_exploration.cuds.get(
                     oclass=oclass, rel=emmo.hasInput
diff --git a/setup.cfg b/setup.cfg
index 4151ee4..af31c22 100755
--- a/setup.cfg
+++ b/setup.cfg
@@ -27,7 +27,7 @@ install_requires =
     parsimonious
     arcp>=0.2.1
     minio>=7.1.15
-    reaxpro-wrappers>=1.6.2
+    reaxpro-wrappers>=1.7.0
 python_requires = >3.7, <3.11
 include_package_data = True
 package_dir =