From ffa6d8ff326083a68f9552ed1d74a3b9fb918dcc Mon Sep 17 00:00:00 2001
From: Jackson Burns <33505528+JacksonBurns@users.noreply.github.com>
Date: Tue, 17 Oct 2023 10:56:12 -0500
Subject: [PATCH] temporarily remove `chemprop` support completely

---
 .conda/meta.yaml      |  1 -
 environment.yml       |  7 ++-----
 rmgpy/ml/estimator.py | 14 ++++++++++++--
 3 files changed, 14 insertions(+), 8 deletions(-)

diff --git a/.conda/meta.yaml b/.conda/meta.yaml
index b1df7678e6..7cd02969fe 100644
--- a/.conda/meta.yaml
+++ b/.conda/meta.yaml
@@ -30,7 +30,6 @@ requirements:
     - cairocffi
     - cantera >=2.3.0
     - cclib >=1.6.3
-    - chemprop
     - coolprop
     - coverage
     - cython >=0.25.2
diff --git a/environment.yml b/environment.yml
index 0c18ef1f22..b13d9cc50f 100644
--- a/environment.yml
+++ b/environment.yml
@@ -14,7 +14,8 @@
 # Changelog:
 # - May 15, 2023 Added this changelog, added inline documentation,
 #   made dependency list more explicit (@JacksonBurns).
-# - October 16, 2023 Switched RDKit and descripatastorus to conda-forge
+# - October 16, 2023 Switched RDKit and descripatastorus to conda-forge,
+#   moved diffeqpy to pip and (temporarily) removed chemprop
 #
 name: rmg_env
 channels:
@@ -103,10 +104,6 @@ dependencies:
   # It is only on pip, so we will need to do something like:
   # https://stackoverflow.com/a/35245610
 
-  - rmg::chemprop
-  # Our build of this is version 0.0.1 (!!) and we are using parts
-  # of the API that are now gone. Need a serious PR to fix this.
-
 # conda mutex metapackage
   - nomkl
 
diff --git a/rmgpy/ml/estimator.py b/rmgpy/ml/estimator.py
index 84cafb651c..81e1d9e701 100644
--- a/rmgpy/ml/estimator.py
+++ b/rmgpy/ml/estimator.py
@@ -32,10 +32,10 @@
 from argparse import Namespace
 from typing import Callable, Union
 
+chemprop = None
 try:
     import chemprop
 except ImportError as e:
-    chemprop = None
     chemprop_exception = e
 import numpy as np
 
@@ -43,6 +43,16 @@
 from rmgpy.species import Species
 from rmgpy.thermo import ThermoData
 
+ADMONITION = """
+Support for predicting thermochemistry using chemprop has been temporarily removed
+from RMG, pending official chemprop support for Python 3.11 and newer.
+
+To use chemprop and RMG, install a previous version of RMG (3.1.1 or earlier).
+
+See the link below for status of re-integration of chemprop:
+https://github.com/ReactionMechanismGenerator/RMG-Py/issues/2559
+"""
+
 
 class MLEstimator:
     """
@@ -118,7 +128,7 @@ def load_estimator(model_dir: str) -> Callable[[str], np.ndarray]:
     if chemprop is None:
         # Delay chemprop ImportError until we actually try to use it
         # so that RMG can load successfully without chemprop.
-        raise chemprop_exception
+        raise RuntimeError(ADMONITION + "\nOriginal Exception:\n" + str(chemprop_exception))
 
     args = Namespace()  # Simple class to hold attributes