Default to no energy logging.

README.md

@@ -210,9 +210,9 @@ Energies can be written to a file using the `--energy-file` command-line argumen
 or the `EMLE_ENERGY_FILE` environment variable. The frequency of logging can be
 specified using `--energy-frequency` or `EMLE_ENERGY_FREQUENCY`. This should be an
 integer specifying the frequency at which energies are written. (The default is
-1, i.e. every step is logged.) The output will look something like the following,
-where the columns specify the current step, the in vacuo energy and the total
-energy.
+0, which means that energies aren't logged.) The output will look something like
+the following, where the columns specify the current step, the in vacuo energy
+and the total energy.
 
 General log messages are written to the file specified by the `--log-file` or
 `EMLE_LOG_FILE` options. (By default, no log file is used and diagnostic messages
@@ -296,9 +296,10 @@ Alternatively, if two values are passed then these will be used as initial and
 final values of λ, with the additional `--interpolate-steps` option specifying
 the number of steps (calls to the server) over which λ will be linearly
 interpolated. (This can also be specified using the `EMLE_INTERPOLATE_STEPS`
-environment variable.) In this case the log file will contain output similar
-to that shown below. The columns specify the current step, the current λ value,
-the energy at the current λ value, and the pure MM and EMLE energies.
+environment variable.) In this case the energy file (if written) will contain
+output similar to that shown below. The columns specify the current step, the
+current λ value, the energy at the current λ value, and the pure MM and EMLE
+energies.
 
 ```
 #     Step                     λ             E(λ) (Eh)           E(λ=0) (Eh)           E(λ=1) (Eh)

bin/emle-server

@@ -71,7 +71,7 @@ device = os.getenv("EMLE_DEVICE")
 try:
     energy_frequency = int(os.getenv("EMLE_ENERGY_FREQUENCY"))
 except:
-    energy_frequency = 1
+    energy_frequency = 0
 energy_file = os.getenv("EMLE_energy_file")
 log_level = os.getenv("EMLE_LOG_LEVEL")
 log_file = os.getenv("EMLE_LOG_FILE")

emle/calculator.py

@@ -387,7 +387,7 @@ def __init__(
         restart=False,
         device=None,
         orca_template=None,
-        energy_frequency=1,
+        energy_frequency=0,
         energy_file="emle_energy.txt",
         log_level="ERROR",
         log_file=None,
@@ -483,7 +483,8 @@ def __init__(
             the ORCA backend when using emle-engine with Sire.
 
         energy_frequency: int
-            The frequency of logging energies to file.
+            The frequency of logging energies to file. If 0, then no energies are
+            logged.
 
         energy_file: str
             The name of the file to which energies are logged.

tests/test_external.py

@@ -38,6 +38,7 @@ def test_external_local_directory():
         # Set environment variables.
         os.environ["EMLE_PORT"] = "12345"
         os.environ["EMLE_EXTERNAL_BACKEND"] = "external.run_external"
+        os.environ["EMLE_ENERGY_FREQUENCY"] = "1"
 
         # Create the sander command.
         command = "sander -O -i emle_sp.in -p adp.parm7 -c adp.rst7 -o emle.out"
@@ -72,6 +73,7 @@ def test_external_plugin_directory():
         os.environ["EMLE_PORT"] = "12345"
         os.environ["EMLE_EXTERNAL_BACKEND"] = "external.run_external"
         os.environ["EMLE_PLUGIN_PATH"] = os.getcwd() + "/tests/input"
+        os.environ["EMLE_ENERGY_FREQUENCY"] = "1"
 
         # Create the sander command.
         command = "sander -O -i emle_sp.in -p adp.parm7 -c adp.rst7 -o emle.out"

tests/test_interpolate.py

@@ -87,6 +87,7 @@ def test_interpolate():
         os.environ["EMLE_LAMBDA_INTERPOLATE"] = "0"
         os.environ["EMLE_PARM7"] = "adp_qm.parm7"
         os.environ["EMLE_QM_INDICES"] = "adp_qm_indices.txt"
+        os.environ["EMLE_ENERGY_FREQUENCY"] = "1"
 
         # Create the sander command.
         command = "sander -O -i emle_sp.in -p adp.parm7 -c adp.rst7 -o emle.out"
@@ -132,6 +133,7 @@ def test_interpolate_steps():
         os.environ["EMLE_INTERPOLATE_STEPS"] = "20"
         os.environ["EMLE_PARM7"] = "adp_qm.parm7"
         os.environ["EMLE_QM_INDICES"] = "adp_qm_indices.txt"
+        os.environ["EMLE_ENERGY_FREQUENCY"] = "1"
 
         # Create the sander command.
         command = "sander -O -i emle_prod.in -p adp.parm7 -c adp.rst7 -o emle.out"