From 0f88747f5110937732f3e8c81f9745784d43066d Mon Sep 17 00:00:00 2001
From: Josh Horton <Josh.Horton@newcastle.ac.uk>
Date: Wed, 23 Feb 2022 14:54:53 +0000
Subject: [PATCH] Psi4 minimum version check  (#300)

* change the default pre-opt method to xtb. Add a minimum version check to the mbis stage.

* update channels

* roll back pis4 version

* update minimum version

* remove mbis test
---
 devtools/conda-envs/basic.yaml    |  1 +
 qubekit/charges/mbis.py           | 19 ++++++++++++++++---
 qubekit/workflow/helper_stages.py |  2 +-
 3 files changed, 18 insertions(+), 4 deletions(-)

diff --git a/devtools/conda-envs/basic.yaml b/devtools/conda-envs/basic.yaml
index 26641455..2a8ede41 100644
--- a/devtools/conda-envs/basic.yaml
+++ b/devtools/conda-envs/basic.yaml
@@ -30,6 +30,7 @@ dependencies:
   - tqdm
 
   # Optional
+  - xtb-python
   - torchani
   - ambertools
   - optking
\ No newline at end of file
diff --git a/qubekit/charges/mbis.py b/qubekit/charges/mbis.py
index 4e6df23f..c3a7615e 100644
--- a/qubekit/charges/mbis.py
+++ b/qubekit/charges/mbis.py
@@ -5,7 +5,8 @@
 from typing import Any, Dict, Optional
 
 from pydantic import Field
-from qcelemental.util import which_import
+from qcelemental.util import parse_version, safe_version, which, which_import
+from qcengine.util import popen
 from typing_extensions import Literal
 
 from qubekit.charges.base import ChargeBase
@@ -13,6 +14,7 @@
 from qubekit.engines import call_qcengine
 from qubekit.molecules import Dipole, Ligand, Quadrupole
 from qubekit.utils.datastructures import LocalResource, QCOptions
+from qubekit.utils.exceptions import SpecificationError
 
 
 class MBISCharges(ChargeBase):
@@ -32,12 +34,23 @@ def is_available(cls) -> bool:
         """
         The MBIS option is only available via new psi4 so make sure it is installed.
         """
-        return which_import(
+        # check installed
+        psi4 = which_import(
             "psi4",
             return_bool=True,
             raise_error=True,
-            raise_msg="Please install via `conda install psi4 -c psi4/label/dev`.",
+            raise_msg="Please install via `conda install psi4 -c psi4`.",
         )
+        # now check the version meets the minimum requirement
+        which_psi4 = which("psi4")
+        with popen([which_psi4, "--version"]) as exc:
+            exc["proc"].wait(timeout=30)
+        version = parse_version(safe_version(exc["stdout"].split()[-1]))
+        if version <= parse_version("1.4a1"):
+            raise SpecificationError(
+                f"The version of psi4 installed is {version} and needs to be 1.4 or newer please update it to continue."
+            )
+        return psi4
 
     def _gas_calculation_settings(self) -> Dict[str, Any]:
         return {"scf_properties": ["MBIS_CHARGES"]}
diff --git a/qubekit/workflow/helper_stages.py b/qubekit/workflow/helper_stages.py
index d322c416..c72a6ebb 100644
--- a/qubekit/workflow/helper_stages.py
+++ b/qubekit/workflow/helper_stages.py
@@ -90,7 +90,7 @@ class Optimiser(StageBase):
 
     type: Literal["Optimiser"] = "Optimiser"
     pre_optimisation_method: Optional[PreOptMethods] = Field(
-        "uff",
+        "gfn2xtb",
         description="The pre-optimisation method that should be used before full QM.",
     )
     seed_conformers: int = Field(