implement a `python source` command as suggested in issue #454 (27a6371f) · Commits · 郑智淋 / lammps

doc/src/python.txt

+18 −4

Original line number	Diff line number	Diff line
		@@ -14,7 +14,7 @@ python func keyword args ... :pre

		func = name of Python function :ulb,l
		one or more keyword/args pairs must be appended :l
		keyword = {invoke} or {input} or {return} or {format} or {length} or {file} or {here} or {exists}
		keyword = {invoke} or {input} or {return} or {format} or {length} or {file} or {here} or {exists} or {source}
		{invoke} arg = none = invoke the previously defined Python function
		{input} args = N i1 i2 ... iN
		N = # of inputs to function
		@@ -36,7 +36,12 @@ keyword = {invoke} or {input} or {return} or {format} or {length} or {file} or {
		{here} arg = inline
		inline = one or more lines of Python code which defines func
		must be a single argument, typically enclosed between triple quotes
		{exists} arg = none = Python code has been loaded by previous python command :pre
		{exists} arg = none = Python code has been loaded by previous python command
		{source} arg = {filename} or {inline}
		filename = file of Python code which will be executed immediately
		inline = one or more lines of Python code which will be executed immediately
		must be a single argument, typically enclosed between triple quotes
		:pre
		:ule

		[Examples:]
		@@ -67,7 +72,8 @@ def loop(lmpptr,N,cut0):

		[Description:]

		Define a Python function or execute a previously defined function.
		Define a Python function or execute a previously defined function or
		execute some arbitrary python code.
		Arguments, including LAMMPS variables, can be passed to the function
		from the LAMMPS input script and a value returned by the Python
		function to a LAMMPS variable. The Python code for the function can
		@@ -102,7 +108,8 @@ command.

		The {func} setting specifies the name of the Python function. The
		code for the function is defined using the {file} or {here} keywords
		as explained below.
		as explained below. In case of the {source} keyword, the name of
		the function is ignored.

		If the {invoke} keyword is used, no other keywords can be used, and a
		previous python command must have defined the Python function
		@@ -111,6 +118,13 @@ previously defined arguments and return value processed as explained
		below. You can invoke the function as many times as you wish in your
		input script.

		If the {source} keyword is used, no other keywords can be used.
		The argument can be a filename or a string with python commands,
		either on a single line enclosed in quotes, or as multiple lines
		enclosed in triple quotes. These python commands will be passed
		to the python interpreter and executed immediately without registering
		a python function for future execution.

		The {input} keyword defines how many arguments {N} the Python function
		expects. If it takes no arguments, then the {input} keyword should
		not be used. Each argument can be specified directly as a value,

src/PYTHON/python_impl.cpp

+26 −0

Original line number	Diff line number	Diff line
		@@ -119,6 +119,32 @@ void PythonImpl::command(int narg, char **arg)
		return;
		}

		// if source is only keyword, execute the python code

		if (narg == 3 && strcmp(arg[1],"source") == 0) {

		PyGILState_STATE gstate = PyGILState_Ensure();

		// if argument string is file, open it
		// otherwise process string as python code

		int err = 0;
		FILE *fp = fopen(arg[2],"r");

		if (fp == NULL)
		err = PyRun_SimpleString(arg[2]);
		else
		err = PyRun_SimpleFile(fp,arg[2]);

		if (err) {
		PyGILState_Release(gstate);
		error->all(FLERR,"Could not process Python source command");
		}
		if (fp) fclose(fp);
		PyGILState_Release(gstate);
		return;
		}

		// parse optional args, invoke is not allowed in this mode

		ninput = noutput = 0;

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