add list of documented functions at the top of the C-Library doc pages
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@ -1,6 +1,23 @@
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Retrieving LAMMPS configuration information
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Retrieving LAMMPS configuration information
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===========================================
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===========================================
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This section documents the following functions:
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- :cpp:func:`lammps_config_has_mpi_support`
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- :cpp:func:`lammps_config_has_gzip_support`
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- :cpp:func:`lammps_config_has_png_support`
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- :cpp:func:`lammps_config_has_jpeg_support`
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- :cpp:func:`lammps_config_has_ffmpeg_support`
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- :cpp:func:`lammps_config_has_exceptions`
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- :cpp:func:`lammps_config_has_package`
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- :cpp:func:`lammps_config_package_count`
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- :cpp:func:`lammps_config_package_name`
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- :cpp:func:`lammps_has_style`
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- :cpp:func:`lammps_style_count`
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- :cpp:func:`lammps_style_name`
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--------------------
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The following library functions can be used to query the LAMMPS library
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The following library functions can be used to query the LAMMPS library
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about compile time settings and included packages and styles. This
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about compile time settings and included packages and styles. This
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enables programs that use the library interface to run LAMMPS
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enables programs that use the library interface to run LAMMPS
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@ -1,6 +1,18 @@
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Creating or deleting a LAMMPS object
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Creating or deleting a LAMMPS object
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====================================
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====================================
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This section documents the following functions:
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- :cpp:func:`lammps_open`
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- :cpp:func:`lammps_open_no_mpi`
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- :cpp:func:`lammps_open_fortran`
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- :cpp:func:`lammps_close`
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- :cpp:func:`lammps_mpi_init`
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- :cpp:func:`lammps_mpi_finalize`
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- :cpp:func:`lammps_free`
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--------------------
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The :cpp:func:`lammps_open` and :cpp:func:`lammps_open_no_mpi` functions
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The :cpp:func:`lammps_open` and :cpp:func:`lammps_open_no_mpi` functions
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are used to create and initialize a :cpp:func:`LAMMPS` instance. They
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are used to create and initialize a :cpp:func:`LAMMPS` instance. They
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return a reference to this instance as a ``void *`` pointer to be used
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return a reference to this instance as a ``void *`` pointer to be used
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@ -1,6 +1,15 @@
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Executing LAMMPS commands
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Executing LAMMPS commands
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=========================
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=========================
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This section documents the following functions:
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- :cpp:func:`lammps_file`
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- :cpp:func:`lammps_command`
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- :cpp:func:`lammps_commands_list`
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- :cpp:func:`lammps_commands_string`
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--------------------
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Once a LAMMPS instance is created, there are multiple ways to "drive" a
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Once a LAMMPS instance is created, there are multiple ways to "drive" a
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simulation. In most cases it is easiest to process single or multiple
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simulation. In most cases it is easiest to process single or multiple
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LAMMPS commands like in an input file. This can be done through reading
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LAMMPS commands like in an input file. This can be done through reading
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@ -2,7 +2,13 @@ Accessing LAMMPS Neighbor lists
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===============================
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===============================
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The following functions allow to access neighbor lists
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The following functions allow to access neighbor lists
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generated by LAMMPS or query their properties.
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generated by LAMMPS or query their properties:
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- :cpp:func:`lammps_find_compute_neighlist`
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- :cpp:func:`lammps_find_fix_neighlist`
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- :cpp:func:`lammps_find_pair_neighlist`
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- :cpp:func:`lammps_neighlist_num_elements`
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- :cpp:func:`lammps_neighlist_element_neighbors`
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-----------------------
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-----------------------
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@ -2,7 +2,12 @@ Retrieving or setting properties of LAMMPS objects
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==================================================
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==================================================
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This section documents accessing or modifying data from objects like
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This section documents accessing or modifying data from objects like
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computes, fixes, or variables in LAMMPS.
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computes, fixes, or variables in LAMMPS using following functions:
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- :cpp:func:`lammps_extract_compute`
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- :cpp:func:`lammps_extract_fix`
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- :cpp:func:`lammps_extract_variable`
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- :cpp:func:`lammps_set_variable`
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-----------------------
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-----------------------
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@ -1,6 +1,24 @@
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Retrieving or setting LAMMPS system properties
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Retrieving or setting LAMMPS system properties
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==============================================
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==============================================
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This section documents the following functions:
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- :cpp:func:`lammps_version`
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- :cpp:func:`lammps_memory_usage`
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- :cpp:func:`lammps_get_mpi_comm`
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- :cpp:func:`lammps_get_natoms`
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- :cpp:func:`lammps_get_thermo`
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- :cpp:func:`lammps_extract_box`
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- :cpp:func:`lammps_reset_box`
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- :cpp:func:`lammps_extract_setting`
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- :cpp:func:`lammps_extract_global_datatype`
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- :cpp:func:`lammps_extract_global`
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- :cpp:func:`lammps_extract_atom_datatype`
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- :cpp:func:`lammps_extract_atom`
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- :cpp:func:`lammps_create_atoms`
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--------------------
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The library interface allows extraction of different kinds of
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The library interface allows extraction of different kinds of
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information about the active simulation instance and also
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information about the active simulation instance and also
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modifications to it. This enables combining of a LAMMPS simulation
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modifications to it. This enables combining of a LAMMPS simulation
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@ -1,6 +1,19 @@
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Library functions for scatter/gather operations
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Library functions for scatter/gather operations
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================================================
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================================================
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This section documents the following functions:
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- :cpp:func:`lammps_gather_atoms`
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- :cpp:func:`lammps_gather_atoms_concat`
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- :cpp:func:`lammps_gather_atoms_subset`
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- :cpp:func:`lammps_scatter_atoms`
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- :cpp:func:`lammps_scatter_atoms_subset`
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- :cpp:func:`lammps_gather`
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- :cpp:func:`lammps_gather_concat`
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- :cpp:func:`lammps_gather_subset`
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- :cpp:func:`lammps_scatter`
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- :cpp:func:`lammps_scatter_subset`
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.. TODO add description
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.. TODO add description
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-----------------------
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-----------------------
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@ -27,3 +40,28 @@ Library functions for scatter/gather operations
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.. doxygenfunction:: lammps_scatter_atoms_subset
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.. doxygenfunction:: lammps_scatter_atoms_subset
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:project: progguide
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_gather
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_gather_concat
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_gather_subset
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_scatter
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_scatter_subset
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:project: progguide
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@ -2,7 +2,15 @@ Library interface utility functions
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===================================
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===================================
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To simplify some of the tasks, the library interface contains
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To simplify some of the tasks, the library interface contains
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some utility functions that are not directly calling LAMMPS.
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some utility functions that are not directly calling LAMMPS:
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- :cpp:func:`lammps_encode_image_flags`
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- :cpp:func:`lammps_decode_image_flags`
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- :cpp:func:`lammps_set_fix_external_callback`
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- :cpp:func:`lammps_fix_external_set_energy_global`
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- :cpp:func:`lammps_fix_external_set_virial_global`
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- :cpp:func:`lammps_has_error`
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- :cpp:func:`lammps_get_last_error_message`
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-----------------------
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-----------------------
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@ -21,6 +29,16 @@ some utility functions that are not directly calling LAMMPS.
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-----------------------
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-----------------------
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.. doxygenfunction:: lammps_fix_external_set_energy_global
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_fix_external_set_virial_global
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:project: progguide
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-----------------------
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.. doxygenfunction:: lammps_has_error
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.. doxygenfunction:: lammps_has_error
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:project: progguide
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:project: progguide
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