Refactor Fortran properties test into configuration; implemented several configuration functions and wrote unit tests for them; implemented missing unit tests
This commit is contained in:
Karl Hammond
@ -278,6 +278,9 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
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:f function config_package_count: :f:func:`config_package_count`
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:f function config_package_name: :f:func:`config_package_name`
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:f subroutine installed_packages: :f:func:`installed_packages`
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:f function config_accelerator: :f:func:`config_accelerator`
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:f function has_gpu_device: :f:func:`has_gpu_device`
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:f subroutine get_gpu_device_info: :f:func:`get_gpu_device_info`
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:f function encode_image_flags: :f:func:`encode_image_flags`
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:f subroutine decode_image_flags: :f:func:`decode_image_flags`
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:f subroutine flush_buffers: :f:func:`flush_buffers`
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@ -643,7 +646,7 @@ Procedures Bound to the lammps Derived Type
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.. f:function:: extract_atom(name)
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This function calls :c:func:`lammps_extract_atom` and returns a pointer to
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This function calls :cpp:func:`lammps_extract_atom` and returns a pointer to
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LAMMPS data tied to the :cpp:class:`Atom` class, depending on the data
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requested through *name*.
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@ -748,7 +751,7 @@ Procedures Bound to the lammps Derived Type
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.. f:function:: extract_compute(id, style, type)
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This function calls :c:func:`lammps_extract_compute` and returns a pointer
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This function calls :cpp:func:`lammps_extract_compute` and returns a pointer
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to LAMMPS data tied to the :cpp:class:`Compute` class, specifically data
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provided by the compute identified by *id*. Computes may provide global,
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per-atom, or local data, and those data may be a scalar, a vector, or an
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@ -858,7 +861,7 @@ Procedures Bound to the lammps Derived Type
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.. f:function:: extract_fix(id, style, type[, nrow][, ncol])
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This function calls :c:func:`lammps_extract_fix` and returns a pointer to
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This function calls :cpp:func:`lammps_extract_fix` and returns a pointer to
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LAMMPS data tied to the :cpp:class:`Fix` class, specifically data provided
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by the fix identified by *id*. Fixes may provide global, per-atom, or
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local data, and those data may be a scalar, a vector, or an array. Since
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@ -1049,7 +1052,7 @@ Procedures Bound to the lammps Derived Type
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.. f:function:: extract_variable(name[,group])
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This function calls :c:func:`lammps_extract_variable` and returns a scalar,
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This function calls :cpp:func:`lammps_extract_variable` and returns a scalar,
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vector, or string containing the value of the variable identified by
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*name*. When the variable is an *equal*-style variable (or one compatible
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with that style such as *internal*), the variable is evaluated and the
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@ -1111,7 +1114,7 @@ Procedures Bound to the lammps Derived Type
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.. f:subroutine:: gather_atoms(name, count, data)
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This function calls :c:func:`lammps_gather_atoms` to gather the named
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This function calls :cpp:func:`lammps_gather_atoms` to gather the named
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atom-based entity for all atoms on all processors and return it in the
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vector *data*. The vector *data* will be ordered by atom
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ID, which requires consecutive atom IDs (1 to *natoms*).
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@ -1162,8 +1165,8 @@ Procedures Bound to the lammps Derived Type
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.. f:subroutine:: gather_atoms_concat(name, count, data)
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This function calls :c:func:`lammps_gather_atoms_concat` to gather the named
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atom-based entity for all atoms on all processors and return it in the
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This function calls :cpp:func:`lammps_gather_atoms_concat` to gather the
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named atom-based entity for all atoms on all processors and return it in the
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vector *data*.
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.. versionadded:: TBD
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@ -1190,9 +1193,9 @@ Procedures Bound to the lammps Derived Type
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.. f:subroutine:: gather_atoms_subset(name, count, ids, data)
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This function calls :c:func:`lammps_gather_atoms_subset` to gather the named
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atom-based entity for the atoms in the array *ids* from all processors and
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return it in the vector *data*.
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This function calls :cpp:func:`lammps_gather_atoms_subset` to gather the
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named atom-based entity for the atoms in the array *ids* from all processors
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and return it in the vector *data*.
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.. versionadded: TBD
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@ -1225,7 +1228,7 @@ Procedures Bound to the lammps Derived Type
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.. f:subroutine:: scatter_atoms(name, data)
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This function calls :c:func:`lammps_scatter_atoms` to scatter the named
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This function calls :cpp:func:`lammps_scatter_atoms` to scatter the named
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atom-based entities in *data* to all processors.
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.. versionadded:: TBD
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@ -1253,7 +1256,7 @@ Procedures Bound to the lammps Derived Type
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.. f:subroutine:: scatter_atoms_subset(name, ids, data)
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This function calls :c:func:`lammps_scatter_atoms_subset` to scatter the
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This function calls :cpp:func:`lammps_scatter_atoms_subset` to scatter the
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named atom-based entities in *data* to all processors.
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.. versionadded:: TBD
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@ -1284,7 +1287,7 @@ Procedures Bound to the lammps Derived Type
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.. f:subroutine:: create_atoms([id,] type, x, [v,] [image,] [bexpand])
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This method calls :c:func:`lammps_create_atoms` to create additional atoms
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This method calls :cpp:func:`lammps_create_atoms` to create additional atoms
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from a given list of coordinates and a list of atom types. Additionally,
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the atom IDs, velocities, and image flags may be provided.
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@ -1509,6 +1512,8 @@ Procedures Bound to the lammps Derived Type
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Obtain a list of the names of enabled packages in the LAMMPS shared library
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and store it in *package*.
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.. versionadded:: TBD
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This function is analogous to the :py:func`installed_packages` function in
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the Python API. The optional argument *length* sets the length of each
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string in the vector *package* (default: 31).
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@ -1521,6 +1526,68 @@ Procedures Bound to the lammps Derived Type
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--------
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.. f:function:: config_accelerator(package, category, setting)
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This function calls :cpp:func:`lammps_config_accelerator` to check the
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availability of compile time settings of included
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:doc:`accelerator packages <Speed_packages>` in LAMMPS.
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.. versionadded:: TBD
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Supported packages names are "GPU", "KOKKOS", "INTEL", and "OPENMP".
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Supported categories are "api" with possible settings "cuda", "hip", "phi",
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"pthreads", "opencl", "openmp", and "serial"; and "precision" with
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possible settings "double", "mixed", and "single".
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:p character(len=\*) package: string with the name of the accelerator
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package
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:p character(len=\*) category: string with the name of the setting
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:p character(len=\*) setting: string with the name of the specific
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setting
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:r logical: ``.TRUE.`` if the combination of package, category, and setting
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is available, otherwise ``.FALSE.``.
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--------
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.. f:function:: has_gpu_device()
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Checks for the presence of a viable GPU package device.
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.. versionadded:: TBD
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This function calls :cpp:func:`lammps_has_gpu_device`, which checks at
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runtime whether an accelerator device is present that can be used with the
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:doc:`GPU package <Speed_gpu>`.
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More detailed information about the available device or devices can
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be obtained by calling the
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:cpp:func:`lammps_get_gpu_device_info` function.
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:r logical: ``.TRUE.`` if a viable device is available, ``.FALSE.`` if not.
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--------
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.. f:subroutine:: get_gpu_device_info(buffer)
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Get GPU package device information.
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.. versionadded:: TBD
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Calls :cpp:func:`lammps_get_gpu_device_info` to retrieve detailed
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information about any accelerator devices that are viable for use with the
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:doc:`GPU package <Speed_gpu>`. It will fill *buffer* with a string that is
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equivalent to the output of the ``nvc_get_device`` or ``ocl_get_device`` or
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``hip_get_device`` tools that are compiled alongside LAMMPS if the GPU
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package is enabled.
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A suitable-length Fortran string has to be provided. The assembled text will
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be truncated so as not to overflow this buffer. This string can be several
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kilobytes long if multiple devices are present.
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:p character(len=\*) buffer: string into which to copy the information.
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--------
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.. f:function:: encode_image_flags(ix, iy, iz)
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Encodes three integer image flags into a single imageint.
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