Added warning for all PES modules that have not been tested explicitly.

Hopefully this will avoid too many problems the first time someone goes back to using them.

ipi/pes/bath.py

@@ -10,6 +10,10 @@ class Harmonic_Bath_explicit(object):
     """Explicit description of an Harmonic bath"""
 
     def __init__(self, nbath, m, eta0, eps1, eps2, deltaQ, w_c, *args, **kwargs):
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         super().__init__(*args, **kwargs)
 
         self.nbath = nbath

ipi/pes/driverdipole.py

@@ -135,14 +135,18 @@ class driverdipole_driver(Dummy_driver):
     }
 
     def __init__(self, *args, **kwargs):
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         self.opts = dict()
         self.count = 0
         super().__init__(*args, **kwargs)
 
     def check_parameters(self):
         """Check the arguments required to run the driver."""
         try:
-            arglist = self.args.split(",")
+            arglist = self.args
         except ValueError:
             sys.exit(self.__doc__)
 

ipi/pes/elphmod.py

@@ -16,7 +16,10 @@ class ModelIIIDriver(Dummy_driver):
 
     def check_parameters(self):
         """Check arguments and load driver instance."""
-
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         import elphmod
 
         if len(self.args) != 1:

ipi/pes/mace.py

@@ -25,7 +25,10 @@ class MACE_driver(ASEDriver):
     """
 
     def __init__(self, template, model, device="cpu", *args, **kwargs):
-
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         global MACECalculator
 
         try:

ipi/pes/rascal.py

@@ -29,7 +29,10 @@ class Rascal_driver(Dummy_driver):
 
     def __init__(self, model, template, *args, **kwargs):
         global RascalCalc
-
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         try:
             from rascal.models.genericmd import GenericMDCalculator as RascalCalc
         except:

ipi/pes/so3lr.py

@@ -18,7 +18,10 @@ class SO3LR_driver(ASEDriver):
     """
 
     def __init__(self, *args, **kwargs):
-
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         global So3lrCalculator
         try:
             from so3lr import So3lrCalculator

ipi/pes/spline.py

@@ -21,7 +21,10 @@ class Spline_driver(Dummy_driver):
     """\nspline driver requires specification of filename that contains 5 columns (pos, f1,f2,f3,e) to perform 3x1D spline.\nExample: python driver.py -m spline -u -o <filename>\n"""
 
     def __init__(self, data_file, *args, **kwargs):
-
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         self.data_file = data_file
         super().__init__(*args, **kwargs)
         self.get_spline()

ipi/pes/xtb.py

@@ -20,7 +20,10 @@ class TBLiteDriver(Dummy_driver):
     """
 
     def __init__(self, json_input, *args, **kwargs):
-
+        warnings(
+            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
+            verbosity.low,
+        )
         config = json.load(open(json_input))
 
         global tb