Merge branch 'main' into update_doc

drivers/py/driver.py

@@ -115,8 +115,8 @@ def run_driver(
             nat = recv_data(sock, np.int32())
             if len(pos) == 0:
                 # shapes up the position array
-                pos.resize((nat, 3))
-                force.resize((nat, 3))
+                pos.resize((nat, 3), refcheck=False)
+                force.resize((nat, 3), refcheck=False)
             else:
                 if len(pos) != nat:
                     raise RuntimeError("Atom number changed during i-PI run")

examples/clients/elphmod/Makefile

@@ -22,7 +22,7 @@ driver $(DRIVER): driver.py $(MODEL)
 run $(RUN): input.xml $(DRIVER)
 	$(IPI) $< &
 	sleep 5
-	i-pi-driver-py -u -m elphmod -o $(word 2,$^)
+	i-pi-driver-py -u -m elphmod -o driver=driver.pickle
 	wait
 
 run2: input.xml run.py $(DRIVER)

ipi/pes/elphmod.py

@@ -1,10 +1,8 @@
 """Interface with [elphmod](https://github.com/janberges/elphmod) MD driver."""
 
-import sys
+import os
 from .dummy import Dummy_driver
 
-from ipi.utils.messages import verbosity, warning
-
 __DRIVER_NAME__ = "elphmod"
 __DRIVER_CLASS__ = "ModelIIIDriver"
 
@@ -13,21 +11,21 @@ class ModelIIIDriver(Dummy_driver):
     """Wrapper around elphmod MD driver.
     A pickled driver instance is required (see elphmod.md.Driver.save).
 
-    Example: python3 driver.py -u -m elphmod -o driver.pickle
+    Example: python3 driver.py -u -m elphmod -o driver=driver.pickle
     """
 
-    def check_parameters(self):
-        """Check arguments and load driver instance."""
-        warning(
-            "THIS PES HAS NOT BEEN TESTED FOLLOWING CONVERSION TO THE NEW PES API.",
-            verbosity.low,
-        )
+    def __init__(self, driver, *args, **kwargs):
         import elphmod
 
-        if len(self.args) != 1:
-            sys.exit(self.__doc__)
-
-        self.driver = elphmod.md.Driver.load(self.args[0])
+        if not os.path.exists(driver):
+            raise ValueError(f"File '{driver}' does not exist.")
+        self.driver = elphmod.md.Driver.load(driver)
+        if self.driver is None:
+            raise ValueError(
+                f"Some error occured within `ModelIIIDriver.__init__` when trying to load the driver from file '{driver}'."
+            )
+        super().__init__(*args, **kwargs)
+        pass
 
     def __call__(self, cell, pos):
         """Calculate energy and forces for given structure."""

ipi/pes/spline.py

@@ -3,11 +3,14 @@
 import numpy as np
 import sys
 from .dummy import Dummy_driver
-from scipy import interpolate
 import json
-
 from ipi.utils.messages import verbosity, warning
 
+try:
+    from scipy import interpolate
+except ImportError:
+    raise ImportError("Could not import scipy. Please install to use this.")
+
 """Spline driver. This is not a serious interpolation, use it if you know what you are doing. """
 factor_coord = 5
 mass = 1836