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

@@ -30,6 +30,7 @@ dependencies:
  - tqdm
 
  # Optional
+ - xtb-python
  - torchani
  - ambertools
  - optking

qubekit/charges/mbis.py

@@ -5,14 +5,16 @@
 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
 from qubekit.charges.solvent_settings import SolventPsi4
 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"]}

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(