Functions callable by users of the MolSSI Driver Interface. More...

#include <stdio.h>
#include <stdlib.h>
#include <string.h>
#include <errno.h>
#include "mdi.h"
#include "mdi_global.h"
#include "mdi_general.h"
#include "mdi_mpi.h"
#include "mdi_lib.h"
#include "physconst.h"
#include "elements.h"

Functions
int	MDI_Init (int argc, char **argv)
	Initialize communication through the MDI library. More...

int	MDI_Init_with_argv (int argc, char **argv)
	Initialize communication through the MDI library. More...

int	MDI_Init_code ()
	Initialize a code structure for the MDI library. More...

int	MDI_Init_with_options (const char *options)
	Initialize communication through the MDI library. More...

int	MDI_Initialized (int *flag)
	Indicates whether MDI_Init has been called. More...

int	MDI_Accept_Communicator (MDI_Comm *comm)
	Accept a new MDI communicator. More...

int	MDI_Accept_communicator (MDI_Comm *comm)
	Accept a new MDI communicator. More...

int	MDI_Send (const void *buf, int count, MDI_Datatype datatype, MDI_Comm comm)
	Send data through the MDI connection. More...

int	MDI_Recv (void *buf, int count, MDI_Datatype datatype, MDI_Comm comm)
	Receive data through the MDI connection. More...

int	MDI_Send_Command (const char *buf, MDI_Comm comm)
	Send a command of length `MDI_COMMAND_LENGTH` through the MDI connection. More...

int	MDI_Send_command (const char *buf, MDI_Comm comm)
	Send a command of length `MDI_COMMAND_LENGTH` through the MDI connection. More...

int	MDI_Recv_Command (char *buf, MDI_Comm comm)
	Receive a command of length `MDI_COMMAND_LENGTH` through the MDI connection. More...

int	MDI_Recv_command (char *buf, MDI_Comm comm)
	Receive a command of length `MDI_COMMAND_LENGTH` through the MDI connection. More...

int	MDI_Conversion_Factor (const char in_unit, const char out_unit, double *conv)
	Determine the conversion factor between two units. More...

int	MDI_Conversion_factor (const char in_unit, const char out_unit, double *conv)
	Determine the conversion factor between two units. More...

int	MDI_String_to_atomic_number (const char element_symbol, int atomic_number)

int	MDI_Get_Role (int *role)
	Get the role of the code. More...

int	MDI_Get_role (int *role)
	Get the role of the code. More...

int	MDI_Get_method (int *method, MDI_Comm comm)
	Get the communication method of a communicator. More...

int	MDI_Get_communicator (MDI_Comm *comm, int index)
	Get the previously accepted MDI communicator at a specific index in the array of all communicators. More...

void	MDI_Set_World_Size (int world_size_in)
	Set the size of MPI_COMM_WORLD. More...

void	MDI_Set_World_Rank (int world_rank_in)
	Set the rank of this process within MPI_COMM_WORLD. More...

int	MDI_Get_intra_rank (int intra_rank_out)
	Get the rank of this process within the MPI intra-communicator for the current code. More...

int	MDI_Register_Node (const char *node_name)
	Register a node. More...

int	MDI_Register_node (const char *node_name)
	Register a node. More...

int	MDI_Check_Node_Exists (const char node_name, MDI_Comm comm, int flag)
	Check whether a node is supported on a specified engine. More...

int	MDI_Check_node_exists (const char node_name, MDI_Comm comm, int flag)
	Check whether a node is supported on a specified engine. More...

int	MDI_Get_NNodes (MDI_Comm comm, int *nnodes)
	Get the number of nodes on a specified engine. More...

int	MDI_Get_nnodes (MDI_Comm comm, int *nnodes)
	Get the number of nodes on a specified engine. More...

int	MDI_Get_Node (int index, MDI_Comm comm, char *name)
	Get the name of a node on a specified engine. More...

int	MDI_Get_node (int index, MDI_Comm comm, char *name)
	Get the name of a node on a specified engine. More...

int	MDI_Register_Command (const char node_name, const char command_name)
	Register a command on a specified node. More...

int	MDI_Register_command (const char node_name, const char command_name)
	Register a command on a specified node. More...

int	MDI_Check_Command_Exists (const char node_name, const char command_name, MDI_Comm comm, int *flag)
	Check whether a command is supported on specified node on a specified engine. More...

int	MDI_Check_command_exists (const char node_name, const char command_name, MDI_Comm comm, int *flag)
	Check whether a command is supported on specified node on a specified engine. More...

int	MDI_Get_NCommands (const char node_name, MDI_Comm comm, int ncommands)
	Get the number of commands supported for a specified node on a specified engine. More...

int	MDI_Get_ncommands (const char node_name, MDI_Comm comm, int ncommands)
	Get the number of commands supported for a specified node on a specified engine. More...

int	MDI_Get_Command (const char node_name, int index, MDI_Comm comm, char name)
	Get the name of a command on a specified node on a specified engine. More...

int	MDI_Get_command (const char node_name, int index, MDI_Comm comm, char name)
	Get the name of a command on a specified node on a specified engine. More...

int	MDI_Register_Callback (const char node_name, const char callback_name)
	Register a callback on a specified node. More...

int	MDI_Register_callback (const char node_name, const char callback_name)
	Register a callback on a specified node. More...

int	MDI_Check_Callback_Exists (const char node_name, const char callback_name, MDI_Comm comm, int *flag)
	Check whether a callback exists on specified node on a specified engine. More...

int	MDI_Check_callback_exists (const char node_name, const char callback_name, MDI_Comm comm, int *flag)
	Check whether a callback exists on specified node on a specified engine. More...

int	MDI_Get_NCallbacks (const char node_name, MDI_Comm comm, int ncallbacks)
	Get the number of callbacks on a specified node on a specified engine. More...

int	MDI_Get_ncallbacks (const char node_name, MDI_Comm comm, int ncallbacks)
	Get the number of callbacks on a specified node on a specified engine. More...

int	MDI_Get_Callback (const char node_name, int index, MDI_Comm comm, char name)
	Get the name of a callback on a specified node on a specified engine. More...

int	MDI_Get_callback (const char node_name, int index, MDI_Comm comm, char name)
	Get the name of a callback on a specified node on a specified engine. More...

int	MDI_MPI_get_world_comm (void *world_comm)
	Obtain the MPI communicator that spans the single code corresponding to the calling rank. More...

int	MDI_MPI_set_world_comm (void *world_comm)
	Set the MPI communicator that spans the single code corresponding to the calling rank. More...

int	MDI_Launch_plugin (const char plugin_name, const char options, void mpi_comm_ptr, MDI_Driver_node_callback_t driver_node_callback, void driver_callback_object)
	Launch an MDI plugin instance. More...

int	MDI_Open_plugin (const char plugin_name, const char options, void mpi_comm_ptr, MDI_Comm mdi_comm_ptr)
	Open an MDI plugin instance in the background. More...

int	MDI_Close_plugin (MDI_Comm mdi_comm)
	Close an MDI plugin instance. More...

int	MDI_Set_Execute_Command_Func (int(generic_command)(const char , MDI_Comm, void ), void class_object)
	Set the callback MDI uses for MDI_Execute_Command. More...

int	MDI_Set_execute_command_func (int(generic_command)(const char , MDI_Comm, void ), void class_object)
	Set the callback MDI uses for MDI_Execute_Command. More...

int	MDI_Set_plugin_state (void *state)

int	MDI_Set_plugin_state_internal (void *state)
	Set the language-based callback for when a code is destroyed. More...

int	MDI_Set_on_destroy_code (int(*func)(int))
	Set the language-based callback for when a code is destroyed. More...

int	MDI_Get_Current_Code ()
	Get the current code. More...

int	MDI_Plugin_get_argc (int *argc_ptr)
	Get plugin_argc. More...

int	MDI_Plugin_get_argv (char ***argv_ptr)
	Get plugin_argv. More...

int	MDI_Plugin_get_args (char **args_ptr)
	Get plugin_unedited_options. More...

int	MDI_Plugin_get_arg (int index, char **arg_ptr)
	Get a specific element from plugin_argv. More...

int	MDI_Get_python_plugin_mpi_world_ptr (void *python_plugin_mpi_world_ptr_ptr, void state_in)
	Get the Python plugin MPI communicator. More...

int	MDI_Set_Mpi4py_Recv_Callback (int(mpi4py_recv)(void , int, int, int, MDI_Comm))
	Set the callback MDI uses for MPI_Recv when using mpi4py. More...

int	MDI_Set_Mpi4py_Send_Callback (int(mpi4py_send)(void , int, int, int, MDI_Comm))
	Set the callback MDI uses for MPI_Send when using mpi4py. More...

int	MDI_Set_Mpi4py_Allgather_Callback (int(mpi4py_allgather)(void , void *))
	Set the callback MDI uses for gathering MDI versions when using mpi4py. More...

int	MDI_Set_Mpi4py_Gather_Names_Callback (int(mpi4py_gather_names)(void , void , int , int *))
	Set the callback MDI uses for gathering code names when using mpi4py. More...

int	MDI_Set_Mpi4py_Split_Callback (int(*mpi4py_split)(int, int, MDI_Comm, int))
	Set the callback MDI uses for MPI_Split when using mpi4py. More...

int	MDI_Set_Mpi4py_Rank_Callback (int(*mpi4py_rank)(int))
	Set the callback MDI uses for MPI_Comm_rank when using mpi4py. More...

int	MDI_Set_Mpi4py_Size_Callback (int(*mpi4py_size)(int))
	Set the callback MDI uses for MPI_Comm_size when using mpi4py. More...

int	MDI_Set_Mpi4py_Barrier_Callback (int(*mpi4py_barrier)(int))
	Set the callback MDI uses for MPI_Barrier when using mpi4py. More...

int	MDI_Set_Launch_Plugin_Callback (int(launch_plugin)(void , void , void , int))
	Set the callback MDI uses for MDI_Plugin_init when the driver is in Python. More...

int	MDI_Set_plugin_language (int language, void *plugin_state)
	Set the language of an MDI plugin. More...

int	MDI_Set_language_execute_command (int(execute_command)(void , MDI_Comm, void *))
	Set the language execute_command function needed by a language wrapper. More...

MDI_Driver_node_callback_f90_t	MDI_Get_language_driver_callback ()
	Get the language driver callback needed by a language wrapper. More...

int	MDI_Set_language_driver_callback (MDI_Driver_node_callback_f90_t callback)
	Set the language-specific driver_callback function needed by a language wrapper. More...

int	MDI_Call_language_driver_callback (void *class_obj)
	Call the language driver callback needed by a language wrapper. More...

Variables
const int	MDI_MAJOR_VERSION = MDI_MAJOR_VERSION_
	MDI major version number.

const int	MDI_MINOR_VERSION = MDI_MINOR_VERSION_
	MDI minor version number.

const int	MDI_PATCH_VERSION = MDI_PATCH_VERSION_
	MDI patch version number.

const int	MDI_COMMAND_LENGTH = MDI_COMMAND_LENGTH_
	length of an MDI command in characters

const int	MDI_NAME_LENGTH = MDI_NAME_LENGTH_
	length of an MDI name in characters

const int	MDI_LABEL_LENGTH = MDI_LABEL_LENGTH_
	length of an MDI label in characters

const MDI_Comm	MDI_COMM_NULL = MDI_COMM_NULL_
	value of a null communicator

const int	MDI_INT = MDI_INT_
	integer data type

const int	MDI_INT8_T = MDI_INT8_T_
	int8_t data type

const int	MDI_INT16_T = MDI_INT16_T_
	int16_t data type

const int	MDI_INT32_T = MDI_INT32_T_
	int32_t data type

const int	MDI_INT64_T = MDI_INT64_T_
	int64_t data type

const int	MDI_UINT8_T = MDI_UINT8_T_
	uint8_t data type

const int	MDI_UINT16_T = MDI_UINT16_T_
	uint16_t data type

const int	MDI_UINT32_T = MDI_UINT32_T_
	uint32_t data type

const int	MDI_UINT64_T = MDI_UINT64_T_
	uint64_t data type

const int	MDI_DOUBLE = MDI_DOUBLE_
	double precision float data type

const int	MDI_CHAR = MDI_CHAR_
	character data type

const int	MDI_FLOAT = MDI_FLOAT_
	single precision float data type

const int	MDI_BYTE = MDI_BYTE_
	character data type

const int	MDI_TCP = MDI_TCP_
	TCP/IP communication method.

const int	MDI_MPI = MDI_MPI_
	MPI communication method.

const int	MDI_LINK = MDI_LINK_
	Library communication method (deprecated)

const int	MDI_PLUGIN = MDI_LINK_
	Library communication method.

const int	MDI_TEST = MDI_TEST_
	Test communication method.

const int	MDI_DRIVER = MDI_DRIVER_
	Driver role type.

const int	MDI_ENGINE = MDI_ENGINE_
	Engine role type.

int()(void , MDI_Comm, void *)	MDI_Get_language_execute_command (MDI_Comm comm)
	Get the language execute_command function needed by a language wrapper. More...

Detailed Description

Functions callable by users of the MolSSI Driver Interface.

Function Documentation

◆ MDI_Accept_Communicator()

int MDI_Accept_Communicator ( MDI_Comm * comm )

Accept a new MDI communicator.

The function returns an MDI_Comm that describes a connection between two codes. If no new communicators are available, the function returns MDI_COMM_NULL.

◆ MDI_Accept_communicator()

int MDI_Accept_communicator ( MDI_Comm * comm )

Accept a new MDI communicator.

The function returns an MDI_Comm that describes a connection between two codes. If no new communicators are available, the function returns MDI_COMM_NULL.

◆ MDI_Call_language_driver_callback()

int MDI_Call_language_driver_callback ( void * class_obj )

Call the language driver callback needed by a language wrapper.

The function returns a function pointer to the driver callback function.

Parameters

[out]	callback	Driver callback
[in]	comm	MDI communicator

◆ MDI_Check_Callback_Exists()

int MDI_Check_Callback_Exists	(	const char *	node_name,
		const char *	callback_name,
		MDI_Comm	comm,
		int *	flag
	)

Check whether a callback exists on specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the callbacks's node.
[in]	command_name	Name of the callback.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	flag	On return, 1 if the callback is supported and 0 otherwise.

◆ MDI_Check_callback_exists()

int MDI_Check_callback_exists	(	const char *	node_name,
		const char *	callback_name,
		MDI_Comm	comm,
		int *	flag
	)

Check whether a callback exists on specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the callbacks's node.
[in]	command_name	Name of the callback.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	flag	On return, 1 if the callback is supported and 0 otherwise.

◆ MDI_Check_Command_Exists()

int MDI_Check_Command_Exists	(	const char *	node_name,
		const char *	command_name,
		MDI_Comm	comm,
		int *	flag
	)

Check whether a command is supported on specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the command's node.
[in]	command_name	Name of the command.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	flag	On return, 1 if the command is supported and 0 otherwise.

◆ MDI_Check_command_exists()

int MDI_Check_command_exists	(	const char *	node_name,
		const char *	command_name,
		MDI_Comm	comm,
		int *	flag
	)

Check whether a command is supported on specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the command's node.
[in]	command_name	Name of the command.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	flag	On return, 1 if the command is supported and 0 otherwise.

◆ MDI_Check_Node_Exists()

int MDI_Check_Node_Exists	(	const char *	node_name,
		MDI_Comm	comm,
		int *	flag
	)

Check whether a node is supported on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	flag	On return, 1 if the node is supported and 0 otherwise.

◆ MDI_Check_node_exists()

int MDI_Check_node_exists	(	const char *	node_name,
		MDI_Comm	comm,
		int *	flag
	)

Check whether a node is supported on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	flag	On return, 1 if the node is supported and 0 otherwise.

◆ MDI_Close_plugin()

int MDI_Close_plugin ( MDI_Comm mdi_comm )

Close an MDI plugin instance.

The function returns 0 on a success.

Parameters

[in]	plugin_name	Name of the plugin.
[in]	options	Command-line options for the plugin.
[in]	mpi_comm_ptr	Pointer to an MPI intra-communicator that spans all ranks that will run this plugin instance.
[out]	mdi_comm_ptr	Pointer to an MDI communicator for communication with the launched plugin.

◆ MDI_Conversion_Factor()

int MDI_Conversion_Factor	(	const char *	in_unit,
		const char *	out_unit,
		double *	conv
	)

Determine the conversion factor between two units.

The function determines the conversion factor from in_unit to out_unit. The function requires that in_unit and out_unit be members of the same category of unit (i.e. charge, energy, force, etc.). For example, calling MDI_Conversion_Factor("kilojoule_per_mol","atomic_unit_of_energy") will return the conversion factor from kilojoule/mol to hartrees. The function returns 0 on a success.

All quantities communicated through MDI must be represented using atomic units. When unit conversions are necessary, this function should be used to obtain the conversion factors, as this will ensure that all drivers and engines use conversion factors that are self-consistent across codes. Use of conversion factors that are not self-consistent can result in numerical instabilities.

The following is a list of the unit categories, along with the names of the units associated with each category:

charge
- atomic_unit_of_charge
- coulomb
energy
- atomic_unit_of_energy
- calorie
- electron_volt
- hartree
- inverse_meter_energy
- joule
- kelvin_energy
- kilocalorie
- kilocalorie_per_mol
- kilojoule
- kilojoule_per_mol
- rydberg
force
- atomic_unit_of_force
- newton
length
- angstrom
- atomic_unit_of_length
- bohr
- meter
- nanometer
- picometer
mass
- atomic_mass_unit
- atomic_unit_of_mass
- gram
- kilogram
time
- atomic_unit_of_time
- picosecond
- second

All conversion factors were acquired from the NIST CODATA, except the conversion factors for calorie, kilocalorie, and kilocalorie_per_mol, which were obtained from the NIST Guide to the SI.

Parameters

[in]	in_unit	Name of the unit to convert from.
[in]	out_unit	Name of the unit to convert to.
[out]	conv	Conversion factor from in_unit to out_unit

◆ MDI_Conversion_factor()

int MDI_Conversion_factor	(	const char *	in_unit,
		const char *	out_unit,
		double *	conv
	)

Determine the conversion factor between two units.

The function determines the conversion factor from in_unit to out_unit. The function requires that in_unit and out_unit be members of the same category of unit (i.e. charge, energy, force, etc.). For example, calling MDI_Conversion_Factor("kilojoule_per_mol","atomic_unit_of_energy") will return the conversion factor from kilojoule/mol to hartrees. The function returns 0 on a success.

All quantities communicated through MDI must be represented using atomic units. When unit conversions are necessary, this function should be used to obtain the conversion factors, as this will ensure that all drivers and engines use conversion factors that are self-consistent across codes. Use of conversion factors that are not self-consistent can result in numerical instabilities.

The following is a list of the unit categories, along with the names of the units associated with each category:

charge
- atomic_unit_of_charge
- coulomb
energy
- atomic_unit_of_energy
- calorie
- electron_volt
- hartree
- inverse_meter_energy
- joule
- kelvin_energy
- kilocalorie
- kilocalorie_per_mol
- kilojoule
- kilojoule_per_mol
- rydberg
force
- atomic_unit_of_force
- newton
length
- angstrom
- atomic_unit_of_length
- bohr
- meter
- nanometer
- picometer
mass
- atomic_mass_unit
- atomic_unit_of_mass
- gram
- kilogram
time
- atomic_unit_of_time
- picosecond
- second

All conversion factors were acquired from the NIST CODATA, except the conversion factors for calorie, kilocalorie, and kilocalorie_per_mol, which were obtained from the NIST Guide to the SI.

Parameters

[in]	in_unit	Name of the unit to convert from.
[in]	out_unit	Name of the unit to convert to.
[out]	conv	Conversion factor from in_unit to out_unit

◆ MDI_Get_Callback()

int MDI_Get_Callback	(	const char *	node_name,
		int	index,
		MDI_Comm	comm,
		char *	name
	)

Get the name of a callback on a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the callback is located.
[in]	index	Index of the callback on the specified node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	name	On return, the name of the callback

◆ MDI_Get_callback()

int MDI_Get_callback	(	const char *	node_name,
		int	index,
		MDI_Comm	comm,
		char *	name
	)

Get the name of a callback on a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the callback is located.
[in]	index	Index of the callback on the specified node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	name	On return, the name of the callback

◆ MDI_Get_Command()

int MDI_Get_Command	(	const char *	node_name,
		int	index,
		MDI_Comm	comm,
		char *	name
	)

Get the name of a command on a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the command is located.
[in]	index	Index of the command on the specified node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	name	On return, the name of the command

◆ MDI_Get_command()

int MDI_Get_command	(	const char *	node_name,
		int	index,
		MDI_Comm	comm,
		char *	name
	)

Get the name of a command on a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the command is located.
[in]	index	Index of the command on the specified node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	name	On return, the name of the command

◆ MDI_Get_communicator()

int MDI_Get_communicator	(	MDI_Comm *	comm,
		int	index
	)

Get the previously accepted MDI communicator at a specific index in the array of all communicators.

The function returns 0 on a success.

Parameters

[out]	comm	Value of the communicator. If no communicator exists at the given index, returns `MDI_COMM_NULL`.
[in]	index	Request the i'th communicator in the list of accepted and valid communicators. The list begins at `0`.

◆ MDI_Get_Current_Code()

int MDI_Get_Current_Code ( )

Get the current code.

◆ MDI_Get_intra_rank()

int MDI_Get_intra_rank ( int intra_rank_out )

Get the rank of this process within the MPI intra-communicator for the current code.

This function is only used by the Fortran wrapper

◆ MDI_Get_language_driver_callback()

MDI_Driver_node_callback_f90_t MDI_Get_language_driver_callback ( )

Get the language driver callback needed by a language wrapper.

The function returns a function pointer to the driver callback function.

Parameters

[out]	callback	Driver callback
[in]	comm	MDI communicator

◆ MDI_Get_method()

int MDI_Get_method	(	int *	method,
		MDI_Comm	comm
	)

Get the communication method of a communicator.

The function returns 0 on a success.

Parameters

[out]	method	Role of the code (either `MDI_TCP`, `MDI_MPI`, `MDI_TEST`, or `MDI_PLUGIN`)
[in]	comm	MDI communicator for which the library will return the communication method.

◆ MDI_Get_NCallbacks()

int MDI_Get_NCallbacks	(	const char *	node_name,
		MDI_Comm	comm,
		int *	ncallbacks
	)

Get the number of callbacks on a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	ncallbacks	On return, the number of callbacks on the specified node on the specified engine.

◆ MDI_Get_ncallbacks()

int MDI_Get_ncallbacks	(	const char *	node_name,
		MDI_Comm	comm,
		int *	ncallbacks
	)

Get the number of callbacks on a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	ncallbacks	On return, the number of callbacks on the specified node on the specified engine.

◆ MDI_Get_NCommands()

int MDI_Get_NCommands	(	const char *	node_name,
		MDI_Comm	comm,
		int *	ncommands
	)

Get the number of commands supported for a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	nnodes	On return, the number of commands supported on the specified engine on the specified node.

◆ MDI_Get_ncommands()

int MDI_Get_ncommands	(	const char *	node_name,
		MDI_Comm	comm,
		int *	ncommands
	)

Get the number of commands supported for a specified node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	nnodes	On return, the number of commands supported on the specified engine on the specified node.

◆ MDI_Get_NNodes()

int MDI_Get_NNodes	(	MDI_Comm	comm,
		int *	nnodes
	)

Get the number of nodes on a specified engine.

The function returns 0 on a success.

Parameters

[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	nnodes	On return, the number of nodes supported by the engine.

◆ MDI_Get_nnodes()

int MDI_Get_nnodes	(	MDI_Comm	comm,
		int *	nnodes
	)

Get the number of nodes on a specified engine.

The function returns 0 on a success.

Parameters

[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	nnodes	On return, the number of nodes supported by the engine.

◆ MDI_Get_Node()

int MDI_Get_Node	(	int	index,
		MDI_Comm	comm,
		char *	name
	)

Get the name of a node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	index	Index of the node on the specified engine.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	name	On return, the name of the node

◆ MDI_Get_node()

int MDI_Get_node	(	int	index,
		MDI_Comm	comm,
		char *	name
	)

Get the name of a node on a specified engine.

The function returns 0 on a success.

Parameters

[in]	index	Index of the node on the specified engine.
[in]	comm	MDI communicator of the engine. If comm is set to MDI_COMM_NULL, the function will check for the calling engine.
[out]	name	On return, the name of the node

◆ MDI_Get_python_plugin_mpi_world_ptr()

int MDI_Get_python_plugin_mpi_world_ptr	(	void **	python_plugin_mpi_world_ptr_ptr,
		void *	state_in
	)

Get the Python plugin MPI communicator.

◆ MDI_Get_Role()

int MDI_Get_Role ( int * role )

Get the role of the code.

The function returns 0 on a success.

Parameters

[out] role Role of the code (either MDI_DRIVER or MDI_ENGINE)

◆ MDI_Get_role()

int MDI_Get_role ( int * role )

Get the role of the code.

The function returns 0 on a success.

Parameters

[out] role Role of the code (either MDI_DRIVER or MDI_ENGINE)

◆ MDI_Init()

int MDI_Init	(	int *	argc,
		char ***	argv
	)

Initialize communication through the MDI library.

If using the "-method MPI" option, this function must be called by all ranks. The function returns 0 on a success.

Parameters

[in,out]	argc	Pointer to the number of arguments.
[in,out]	argv	Pointer to the argument vector.

◆ MDI_Init_code()

int MDI_Init_code ( )

Initialize a code structure for the MDI library.

The function returns 0 on a success.

◆ MDI_Init_with_argv()

int MDI_Init_with_argv	(	int *	argc,
		char ***	argv
	)

Initialize communication through the MDI library.

If using the "-method MPI" option, this function must be called by all ranks. The function returns 0 on a success.

Parameters

[in,out]	argc	Pointer to the number of arguments.
[in,out]	argv	Pointer to the argument vector.

◆ MDI_Init_with_options()

int MDI_Init_with_options ( const char * options )

Initialize communication through the MDI library.

If using the "-method MPI" option, this function must be called by all ranks. The function returns 0 on a success.

Parameters

[in]	options	Options describing the communication method used to connect to codes.
[in,out]	world_comm	On input, the MPI communicator that spans all of the codes. On output, the MPI communicator that spans the single code corresponding to the calling rank. Only used if the "-method MPI" option is provided.

◆ MDI_Initialized()

int MDI_Initialized ( int * flag )

Indicates whether MDI_Init has been called.

Parameters

[out] flag Flag is true if and only if MDI_Init has been called.

◆ MDI_Launch_plugin()

int MDI_Launch_plugin	(	const char *	plugin_name,
		const char *	options,
		void *	mpi_comm_ptr,
		MDI_Driver_node_callback_t	driver_node_callback,
		void *	driver_callback_object
	)

Launch an MDI plugin instance.

The function returns 0 on a success.

Parameters

[in]	plugin_name	Name of the plugin.
[in]	options	Command-line options for the plugin.
[in]	mpi_comm_ptr	Pointer to an MPI intra-communicator that spans all ranks that will run this plugin instance.
[in]	driver_node_callback	Function pointer to the driver code that will be executed on this engine.
[in]	driver_callback_object	Pointer to the object instance of which driver_node_callback is a class member. Should be set void if driver_node_callback is not a member of a class.

◆ MDI_MPI_get_world_comm()

int MDI_MPI_get_world_comm ( void * world_comm )

Obtain the MPI communicator that spans the single code corresponding to the calling rank.

The function returns 0 on a success.

Parameters

[out] world_comm On output, the MPI communicator that spans the single code corresponding to the calling rank.

◆ MDI_MPI_set_world_comm()

int MDI_MPI_set_world_comm ( void * world_comm )

Set the MPI communicator that spans the single code corresponding to the calling rank.

The function returns 0 on a success.

Parameters

[out] world_comm The MPI communicator that spans the single code corresponding to the calling rank.

◆ MDI_Open_plugin()

int MDI_Open_plugin	(	const char *	plugin_name,
		const char *	options,
		void *	mpi_comm_ptr,
		MDI_Comm *	mdi_comm_ptr
	)

Open an MDI plugin instance in the background.

The function returns 0 on a success.

Parameters

[in]	plugin_name	Name of the plugin.
[in]	options	Command-line options for the plugin.
[in]	mpi_comm_ptr	Pointer to an MPI intra-communicator that spans all ranks that will run this plugin instance.
[out]	mdi_comm_ptr	Pointer to an MDI communicator for communication with the launched plugin.

◆ MDI_Plugin_get_arg()

int MDI_Plugin_get_arg	(	int	index,
		char **	arg_ptr
	)

Get a specific element from plugin_argv.

◆ MDI_Plugin_get_argc()

int MDI_Plugin_get_argc ( int * argc_ptr )

Get plugin_argc.

◆ MDI_Plugin_get_args()

int MDI_Plugin_get_args ( char ** args_ptr )

Get plugin_unedited_options.

◆ MDI_Plugin_get_argv()

int MDI_Plugin_get_argv ( char *** argv_ptr )

Get plugin_argv.

◆ MDI_Recv()

int MDI_Recv	(	void *	buf,
		int	count,
		MDI_Datatype	datatype,
		MDI_Comm	comm
	)

Receive data through the MDI connection.

If running with MPI, this function must be called only by rank 0. The function returns 0 on a success.

Parameters

[in]	buf	Pointer to the buffer where the received data will be stored.
[in]	count	Number of values (integers, double precision floats, characters, etc.) to be received.
[in]	datatype	MDI handle (MDI_INT, MDI_DOUBLE, MDI_CHAR, etc.) corresponding to the type of data to be received.
[in]	comm	MDI communicator associated with the connection to the sending code.

◆ MDI_Recv_Command()

int MDI_Recv_Command	(	char *	buf,
		MDI_Comm	comm
	)

Receive a command of length MDI_COMMAND_LENGTH through the MDI connection.

If running with MPI, this function must be called only by rank 0. The function returns 0 on a success.

Parameters

[in]	buf	Pointer to the buffer where the received data will be stored.
[in]	comm	MDI communicator associated with the connection to the sending code.

◆ MDI_Recv_command()

int MDI_Recv_command	(	char *	buf,
		MDI_Comm	comm
	)

Receive a command of length MDI_COMMAND_LENGTH through the MDI connection.

If running with MPI, this function must be called only by rank 0. The function returns 0 on a success.

Parameters

[in]	buf	Pointer to the buffer where the received data will be stored.
[in]	comm	MDI communicator associated with the connection to the sending code.

◆ MDI_Register_Callback()

int MDI_Register_Callback	(	const char *	node_name,
		const char *	callback_name
	)

Register a callback on a specified node.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the callback will be registered.
[in]	callback_name	Name of the callback.

◆ MDI_Register_callback()

int MDI_Register_callback	(	const char *	node_name,
		const char *	callback_name
	)

Register a callback on a specified node.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the callback will be registered.
[in]	callback_name	Name of the callback.

◆ MDI_Register_Command()

int MDI_Register_Command	(	const char *	node_name,
		const char *	command_name
	)

Register a command on a specified node.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the command will be registered.
[in]	command_name	Name of the command.

◆ MDI_Register_command()

int MDI_Register_command	(	const char *	node_name,
		const char *	command_name
	)

Register a command on a specified node.

The function returns 0 on a success.

Parameters

[in]	node_name	Name of the node on which the command will be registered.
[in]	command_name	Name of the command.

◆ MDI_Register_Node()

int MDI_Register_Node ( const char * node_name )

Register a node.

The function returns 0 on a success.

Parameters

[in] node_name Name of the node.

◆ MDI_Register_node()

int MDI_Register_node ( const char * node_name )

Register a node.

The function returns 0 on a success.

Parameters

[in] node_name Name of the node.

◆ MDI_Send()

int MDI_Send	(	const void *	buf,
		int	count,
		MDI_Datatype	datatype,
		MDI_Comm	comm
	)

Send data through the MDI connection.

If running with MPI, this function must be called only by rank 0. The function returns 0 on a success.

Parameters

[in]	buf	Pointer to the data to be sent.
[in]	count	Number of values (integers, double precision floats, characters, etc.) to be sent.
[in]	datatype	MDI handle (MDI_INT, MDI_DOUBLE, MDI_CHAR, etc.) corresponding to the type of data to be sent.
[in]	comm	MDI communicator associated with the intended recipient code.

◆ MDI_Send_Command()

int MDI_Send_Command	(	const char *	buf,
		MDI_Comm	comm
	)

Send a command of length MDI_COMMAND_LENGTH through the MDI connection.

If running with MPI, this function must be called only by rank 0. The function returns 0 on a success.

Parameters

[in]	buf	Pointer to the data to be sent.
[in]	comm	MDI communicator associated with the intended recipient code.

◆ MDI_Send_command()

int MDI_Send_command	(	const char *	buf,
		MDI_Comm	comm
	)

Send a command of length MDI_COMMAND_LENGTH through the MDI connection.

If running with MPI, this function must be called only by rank 0. The function returns 0 on a success.

Parameters

[in]	buf	Pointer to the data to be sent.
[in]	comm	MDI communicator associated with the intended recipient code.

◆ MDI_Set_Execute_Command_Func()

int MDI_Set_Execute_Command_Func	(	int()(const char , MDI_Comm, void *)	generic_command,
		void *	class_object
	)

Set the callback MDI uses for MDI_Execute_Command.

The function returns 0 on a success.

Parameters

[in] execute_command Function pointer to the generic execute_command function

◆ MDI_Set_execute_command_func()

int MDI_Set_execute_command_func	(	int()(const char , MDI_Comm, void *)	generic_command,
		void *	class_object
	)

Set the callback MDI uses for MDI_Execute_Command.

The function returns 0 on a success.

Parameters

[in] execute_command Function pointer to the generic execute_command function

◆ MDI_Set_language_driver_callback()

int MDI_Set_language_driver_callback ( MDI_Driver_node_callback_f90_t callback )

Set the language-specific driver_callback function needed by a language wrapper.

The function returns 0 on a success.

Parameters

[in] callback Driver callback

◆ MDI_Set_language_execute_command()

int MDI_Set_language_execute_command ( int(*)(void *, MDI_Comm, void *) execute_command )

Set the language execute_command function needed by a language wrapper.

The function returns 0 on a success.

Parameters

[in] execute_command Execute command callback

◆ MDI_Set_Launch_Plugin_Callback()

int MDI_Set_Launch_Plugin_Callback ( int(*)(void *, void *, void *, int) launch_plugin )

Set the callback MDI uses for MDI_Plugin_init when the driver is in Python.

The function returns 0 on a success.

Parameters

[in] launch_plugin Function pointer to the launch_plugin callback

◆ MDI_Set_Mpi4py_Allgather_Callback()

int MDI_Set_Mpi4py_Allgather_Callback ( int(*)(void *, void *) mpi4py_allgather )

Set the callback MDI uses for gathering MDI versions when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_allgather Function pointer to the mpi4py_allgather callback

◆ MDI_Set_Mpi4py_Barrier_Callback()

int MDI_Set_Mpi4py_Barrier_Callback ( int(*)(int) mpi4py_barrier )

Set the callback MDI uses for MPI_Barrier when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_barrier Function pointer to the mpi4py_barrier callback

◆ MDI_Set_Mpi4py_Gather_Names_Callback()

int MDI_Set_Mpi4py_Gather_Names_Callback ( int(*)(void *, void *, int *, int *) mpi4py_gather_names )

Set the callback MDI uses for gathering code names when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_gather_names Function pointer to the mpi4py_gather_names callback

◆ MDI_Set_Mpi4py_Rank_Callback()

int MDI_Set_Mpi4py_Rank_Callback ( int(*)(int) mpi4py_rank )

Set the callback MDI uses for MPI_Comm_rank when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_rank Function pointer to the mpi4py_rank callback

◆ MDI_Set_Mpi4py_Recv_Callback()

int MDI_Set_Mpi4py_Recv_Callback ( int(*)(void *, int, int, int, MDI_Comm) mpi4py_recv )

Set the callback MDI uses for MPI_Recv when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_recv Function pointer to the mpi4py_recv callback

◆ MDI_Set_Mpi4py_Send_Callback()

int MDI_Set_Mpi4py_Send_Callback ( int(*)(void *, int, int, int, MDI_Comm) mpi4py_send )

Set the callback MDI uses for MPI_Send when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_send Function pointer to the mpi4py_send callback

◆ MDI_Set_Mpi4py_Size_Callback()

int MDI_Set_Mpi4py_Size_Callback ( int(*)(int) mpi4py_size )

Set the callback MDI uses for MPI_Comm_size when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_size Function pointer to the mpi4py_size callback

◆ MDI_Set_Mpi4py_Split_Callback()

int MDI_Set_Mpi4py_Split_Callback ( int(*)(int, int, MDI_Comm, int) mpi4py_split )

Set the callback MDI uses for MPI_Split when using mpi4py.

The function returns 0 on a success.

Parameters

[in] mpi4py_split Function pointer to the mpi4py_split callback

◆ MDI_Set_on_destroy_code()

int MDI_Set_on_destroy_code ( int(*)(int) func )

Set the language-based callback for when a code is destroyed.

This is currently only used by Fortran plugins

◆ MDI_Set_plugin_language()

int MDI_Set_plugin_language	(	int	language,
		void *	plugin_state
	)

Set the language of an MDI plugin.

The function returns 0 on a success.

Parameters

[in] language Language of the plugin

◆ MDI_Set_plugin_state_internal()

int MDI_Set_plugin_state_internal ( void * state )

Set the language-based callback for when a code is destroyed.

This is only intended to be used internally by the MDI Library

◆ MDI_Set_World_Rank()

void MDI_Set_World_Rank ( int world_rank_in )

Set the rank of this process within MPI_COMM_WORLD.

This function is only used if the linked program uses MPI4PY.

◆ MDI_Set_World_Size()

void MDI_Set_World_Size ( int world_size_in )

Set the size of MPI_COMM_WORLD.

This function is only used if the linked program uses MPI4PY.

Variable Documentation

◆ MDI_Get_language_execute_command

int(*)(void*, MDI_Comm, void*) MDI_Get_language_execute_command(MDI_Comm comm)

Get the language execute_command function needed by a language wrapper.

The function returns a function pointer to the execute_command function.

Parameters

[out]	execute_command	Execute command callback
[in]	comm	MDI communicator

Functions

Variables

Detailed Description

Function Documentation

◆ MDI_Accept_Communicator()

◆ MDI_Accept_communicator()

◆ MDI_Call_language_driver_callback()

◆ MDI_Check_Callback_Exists()

◆ MDI_Check_callback_exists()

◆ MDI_Check_Command_Exists()

◆ MDI_Check_command_exists()

◆ MDI_Check_Node_Exists()

◆ MDI_Check_node_exists()

◆ MDI_Close_plugin()

◆ MDI_Conversion_Factor()

◆ MDI_Conversion_factor()

◆ MDI_Get_Callback()

◆ MDI_Get_callback()

◆ MDI_Get_Command()

◆ MDI_Get_command()

◆ MDI_Get_communicator()

◆ MDI_Get_Current_Code()

◆ MDI_Get_intra_rank()

◆ MDI_Get_language_driver_callback()

◆ MDI_Get_method()

◆ MDI_Get_NCallbacks()

◆ MDI_Get_ncallbacks()

◆ MDI_Get_NCommands()

◆ MDI_Get_ncommands()

◆ MDI_Get_NNodes()

◆ MDI_Get_nnodes()

◆ MDI_Get_Node()

◆ MDI_Get_node()

◆ MDI_Get_python_plugin_mpi_world_ptr()

◆ MDI_Get_Role()

◆ MDI_Get_role()

◆ MDI_Init()

◆ MDI_Init_code()

◆ MDI_Init_with_argv()

◆ MDI_Init_with_options()

◆ MDI_Initialized()

◆ MDI_Launch_plugin()

◆ MDI_MPI_get_world_comm()

◆ MDI_MPI_set_world_comm()

◆ MDI_Open_plugin()

◆ MDI_Plugin_get_arg()

◆ MDI_Plugin_get_argc()

◆ MDI_Plugin_get_args()

◆ MDI_Plugin_get_argv()

◆ MDI_Recv()

◆ MDI_Recv_Command()

◆ MDI_Recv_command()

◆ MDI_Register_Callback()

◆ MDI_Register_callback()

◆ MDI_Register_Command()

◆ MDI_Register_command()

◆ MDI_Register_Node()

◆ MDI_Register_node()

◆ MDI_Send()

◆ MDI_Send_Command()

◆ MDI_Send_command()

◆ MDI_Set_Execute_Command_Func()

◆ MDI_Set_execute_command_func()

◆ MDI_Set_language_driver_callback()

◆ MDI_Set_language_execute_command()

◆ MDI_Set_Launch_Plugin_Callback()

◆ MDI_Set_Mpi4py_Allgather_Callback()

◆ MDI_Set_Mpi4py_Barrier_Callback()

◆ MDI_Set_Mpi4py_Gather_Names_Callback()

◆ MDI_Set_Mpi4py_Rank_Callback()

◆ MDI_Set_Mpi4py_Recv_Callback()

◆ MDI_Set_Mpi4py_Send_Callback()

◆ MDI_Set_Mpi4py_Size_Callback()

◆ MDI_Set_Mpi4py_Split_Callback()

◆ MDI_Set_on_destroy_code()

◆ MDI_Set_plugin_language()

◆ MDI_Set_plugin_state_internal()

◆ MDI_Set_World_Rank()

◆ MDI_Set_World_Size()

Variable Documentation