Ti change e0 default value to None (#75)

* fix hti's output of Helmholtz free energy for water * correct error estimation: divide natoms in stead of np.sqrt(natoms) * Change E0 default value to None and change the warning to valueerror. --------- Co-authored-by: Yifan Li <[email protected]>
deepmodeling · Aug 6, 2024 · 1183ca8 · 1183ca8
1 parent 66b9b3b
commit 1183ca8
Showing 1 changed file with 3 additions and 3 deletions.
diff --git a/dpti/ti.py b/dpti/ti.py
@@ -970,13 +970,13 @@ def add_module_subparsers(main_subparsers):
  help="the method of thermodynamic integration",
  )
  parser_compute.add_argument(
- "-e", "--Eo", type=float, default=0, help="free energy of starting point"
+ "-e", "--Eo", type=float, default=None, help="free energy of starting point"
  )
  parser_compute.add_argument(
  "-E",
  "--Eo-err",
  type=float,
- default=0,
+ default=None,
  help="The statistical error of the starting free energy",
  )
  parser_compute.add_argument(
@@ -1028,7 +1028,7 @@ def handle_compute(args):
  hti_dir = args.hti
  jdata_hti = json.load(open(os.path.join(hti_dir, "result.json")))
  if args.Eo is not None and args.hti is not None:
- raise Warning(
+ raise ValueError(
  "Both Eo and hti are provided. Eo will be overrided by the e1 value in hti's result.json file. Make sure this is what you want."
  )
  if args.Eo is None: