varyrun stop IN.DAT being created

documentation/source/usage/running-process.md

@@ -52,6 +52,15 @@ will produce the following output files in the same directory as the input file:
 
 ### VaryRun 
 
+VaryRun is a tool which takes an input file that does not converge and varies the initial values of the iteration variables, within a tolerance, to find an initial point that converges, and creates an input file using these variables.
+
+VaryRun requires a `.conf` file, which specifies certain parameters needed for VaryRun. These 
+include a path to the original input file, the maximum number of iterations to perform, and a
+factor within which the iteration variables are changed.
+
+For a given iteration, `X`, of VaryRun, the values of the iteration variables will be
+changed and a new input file, `X_IN.DAT` will be created in the same directory as the `.conf` file. `PROCESS` will be run on this input file to produce the associated output files, `X_MFILE.DAT`, `X_OUT.DAT` and `X_process.log`. If `VaryRun` is not able to find a converging input file within the maximum number of iterations, some more information on error status can be found in the created README.txt file. If no converging solution is found, you could try increasing the maximum number of iterations, changing the factor within which the iteration variables are changed, or by changing the initial values of the iteration variables.
+
 The default VaryRun configuration filename is `run_process.conf`. If no configuration filename is given as an argument in the command line, `run_process.conf` is assumed to be present in the current directory:
 ```bash
 # Use a configuration file called run_process.conf in the current directory
@@ -87,10 +96,10 @@ The configuration file has the following format:
 * Path to working directory in which PROCESS is run.
 WDIR = .
 
-* original IN.DAT name (should not be called IN.DAT!)
-ORIGINAL_IN_DAT = large_tokamak_IN.DAT
+* original IN.DAT name
+ORIGINAL_IN_DAT = path/to/original_IN.DAT
 
-* ONE line comment to be put into README.txt
+* optional ONE line comment to be put into README.txt
 COMMENT = 
 
 * Maximum number of runs

examples/data/run_process.conf

@@ -5,8 +5,8 @@
 * Path to working directory in which PROCESS is run.
 WDIR = .
 
-* original IN.DAT name (should not be called IN.DAT!)
-ORIGINAL_IN_DAT = large_tokamak_IN.DAT
+* original IN.DAT name
+ORIGINAL_IN_DAT = large_tokamak_varyrun_IN.DAT
 
 * Max no. iterations
 NITER = 30

examples/vary_run_example.ex.py

@@ -34,8 +34,8 @@
 # `VaryRun` requires a `.conf` file which specifies certain parameters needed for `VaryRun`.
 # In this file, you specify the original input file, the maximum number of iterations to be performed, and a factor within which the iteration variables are changed.
 #
-# If `VaryRun` is able to find a new initial point within the maximum number of iterations, it produces a new input file, called `IN.DAT`, in the same directory as your initial input file. This new file will now converge when you run `PROCESS`.
-#
+# If `VaryRun` is able to find a new initial point within the maximum number of iterations, you can find this file in the same directory as your initial input file. This new file will now converge when you run `PROCESS`.
+# `VaryRun` will produce new, numbered sets of files for each iteration it performs.
 # %% [markdown]
 # # VaryRun setup
 #
@@ -55,7 +55,7 @@
 # * Path to working directory in which PROCESS is run.
 # WDIR = .
 #
-# * original IN.DAT name (should not be called IN.DAT!)
+# * original IN.DAT name
 # ORIGINAL_IN_DAT = ORIGINAL_IN.DAT
 #
 # * Max no. iterations
@@ -71,7 +71,7 @@
 # %% [markdown]
 # ## Run `VaryRun`
 #
-# Run `PROCESS` on an input file using the `VaryRun` class. The initial input file, `large_tokamak_varyrun_IN.DAT` does not converge. `VaryRun` will vary the initial values of the iteration variables to find an initial point that converges, and will create a new input file, `IN.DAT`, with these new values.
+# Run `PROCESS` on an input file using the `VaryRun` class. The initial input file, `large_tokamak_varyrun_IN.DAT` does not converge. `VaryRun` will vary the initial values of the iteration variables to find an initial point that converges, and will create a new input file with these new values.
 
 # %%
 # %load_ext autoreload
@@ -92,7 +92,7 @@
 input_file = data_dir / "large_tokamak_varyrun_IN.DAT"
 
 temp_dir = tempfile.TemporaryDirectory()
-input_path = Path(temp_dir.name) / "large_tokamak_IN.DAT"
+input_path = Path(temp_dir.name) / "large_tokamak_varyrun_IN.DAT"
 conf_path = Path(temp_dir.name) / "run_process.conf"
 shutil.copy(input_file, input_path)
 shutil.copy(conf_file, conf_path)
@@ -110,7 +110,7 @@
 vary_run.run()
 os.chdir(cwd)
 
-
+# %%
 # Get the initial values from the original input file
 iteration_variable_names, original_iteration_variable_values = (
     get_mfile_initial_ixc_values(input_file)
@@ -120,7 +120,7 @@
 # VaryRun always produces a file called IN.DAT in the same directory
 # as the conf file
 _, updated_iteration_variable_values = get_mfile_initial_ixc_values(
-    Path(temp_dir.name) / "IN.DAT"
+    Path(temp_dir.name) / "2_IN.DAT"
 )
 
 # %% [markdown]

process/core/input.py

@@ -11,7 +11,10 @@
 
 import process
 from process import data_structure
-from process.core.exceptions import ProcessValidationError, ProcessValueError
+from process.core.exceptions import (
+    ProcessValidationError,
+    ProcessValueError,
+)
 from process.core.solver.constraints import ConstraintManager
 
 if TYPE_CHECKING:

process/core/io/mfile/base.py

@@ -587,7 +587,7 @@ def get_mfile_initial_ixc_values(file_path: Path):
     Parameters
     ----------
     file_path :
-        The path to the MFile to get the initial iteration variable values from.
+        The path to the input file to get the initial iteration variable values from.
 
     Notes
     -----