mirror of https://github.com/lammps/lammps.git
unit tests for has_style, style_count, and style_name; added them to docs
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Karl Hammond
parent
60318a5a26
commit
112d616e57
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@ -281,6 +281,9 @@ of the contents of the ``LIBLAMMPS`` Fortran interface to LAMMPS.
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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 has_style: :f:func:`has_style`
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:f function style_count: :f:func:`style_count`
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:f function style_name: :f:func:`style_name`
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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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@ -1588,6 +1591,60 @@ Procedures Bound to the lammps Derived Type
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--------
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.. f:function:: has_style(category, name)
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Check whether a specific style has been included in LAMMPS.
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.. versionadded:: TBD
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This function calls :cpp:func:`lammps_has_style` to check whether the
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LAMMPS library in use includes the specific style *name* associated with a
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specific *category* provided as arguments. Please see
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:cpp:func:`lammps_has_style` for a list of valid categories.
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:p character(len=\*) category: category of the style
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:p character(len=\*) name: name of the style
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:r logical: ``.TRUE.`` if included, ``.FALSE.`` if not.
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--------
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.. f:function:: style_count(category)
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Count the number of styles of *category* in the LAMMPS library.
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.. versionadded:: TBD
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This function counts how many styles in the provided *category* are
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included in the LAMMPS library currently in use. Please see
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:cpp:func:`lammps_has_style` for a list of valid categories.
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:p character(len=\*) category: category of styles to count
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:r integer(c_int): number of styles in *category*
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--------
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.. f:subroutine:: style_name(category, idx, buffer)
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Look up the name of a style by index in the list of styles of a given
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category in the LAMMPS library.
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.. versionadded:: TBD
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This function calls :cpp:func:`lammps_style_name` and copies the name of
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the *category* style with index *idx* into the provided string *buffer*.
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The length of *buffer* must be long enough to contain the name of the
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style; if it is too short, the name will be truncated accordingly.
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If *idx* is out of range, *buffer* will be the empty string and a warning
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will be issued.
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:p character(len=\*) category: category of styles
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:p integer(c_int) idx: index of the style in the list of *category*
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styles :math:`(1 \leq idx \leq \text{style count})`
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:p character(len\*) buffer: string buffer to copy the name of the style
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into
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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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@ -143,10 +143,6 @@ FUNCTION f_lammps_package_name(idx) BIND(C)
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END IF
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END FUNCTION f_lammps_package_name
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FUNCTION f_lammps_config_accelerator(package, category, setting) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_ptr, c_size_t, c_char, &
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C_F_POINTER
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@ -214,3 +210,33 @@ FUNCTION f_lammps_get_gpu_info(buf_size) RESULT(info) BIND(C)
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CALL lmp%get_gpu_device_info(string)
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info = f2c_string(string)
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END FUNCTION f_lammps_get_gpu_info
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FUNCTION f_lammps_has_style(Ccategory, Cname) BIND(C)
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USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_size_t, c_ptr, c_char, c_int, &
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C_F_POINTER
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USE keepstuff, ONLY : lmp, c_strlen
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IMPLICIT NONE
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TYPE(c_ptr), INTENT(IN), VALUE :: Ccategory, Cname
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INTEGER(c_int) :: f_lammps_has_style
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CHARACTER(LEN=1,KIND=c_char), DIMENSION(:), POINTER :: Fcategory, Fname
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INTEGER(c_size_t) :: category_len, name_len, i
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CHARACTER(LEN=:), ALLOCATABLE :: category, name
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category_len = c_strlen(Ccategory)
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name_len = c_strlen(Cname)
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CALL C_F_POINTER(Ccategory, Fcategory, [category_len])
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CALL C_F_POINTER(Cname, Fname, [name_len])
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ALLOCATE(CHARACTER(LEN=category_len) :: category)
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ALLOCATE(CHARACTER(LEN=name_len) :: name)
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DO i = 1, category_len
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category(i:i) = Fcategory(i)
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END DO
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DO i = 1, name_len
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name(i:i) = Fname(i)
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END DO
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IF (lmp%has_style(category, name)) THEN
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f_lammps_has_style = 1_c_int
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ELSE
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f_lammps_has_style = 0_c_int
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END IF
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END FUNCTION f_lammps_has_style
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@ -25,7 +25,7 @@ char* f_lammps_package_name(int);
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int f_lammps_config_accelerator(const char*, const char*, const char*);
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int f_lammps_has_gpu();
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char* f_lammps_get_gpu_info(size_t);
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int f_lammps_has_style();
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int f_lammps_has_style(const char*, const char*);
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int f_lammps_style_count();
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int f_lammps_style_name();
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}
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@ -58,61 +58,57 @@ protected:
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TEST_F(LAMMPS_configuration, version)
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{
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EXPECT_LT(20200917, f_lammps_version());
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EXPECT_EQ(lmp->num_ver, f_lammps_version());
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EXPECT_LT(20200917, f_lammps_version());
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EXPECT_EQ(lmp->num_ver, f_lammps_version());
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};
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TEST_F(LAMMPS_configuration, MPI_support)
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{
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#ifdef MPI_STUBS
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EXPECT_EQ(f_lammps_mpi_support(), 0);
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EXPECT_EQ(f_lammps_mpi_support(), 0);
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#else
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EXPECT_EQ(f_lammps_mpi_support(), 1);
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EXPECT_EQ(f_lammps_mpi_support(), 1);
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#endif
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};
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TEST_F(LAMMPS_configuration, gzip_support)
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{
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EXPECT_EQ(f_lammps_gzip_support(), Info::has_gzip_support());
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EXPECT_EQ(f_lammps_gzip_support(), Info::has_gzip_support());
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}
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TEST_F(LAMMPS_configuration, png_support)
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{
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EXPECT_EQ(f_lammps_png_support(), Info::has_png_support());
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EXPECT_EQ(f_lammps_png_support(), Info::has_png_support());
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}
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TEST_F(LAMMPS_configuration, jpeg_support)
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{
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EXPECT_EQ(f_lammps_jpeg_support(), Info::has_jpeg_support());
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EXPECT_EQ(f_lammps_jpeg_support(), Info::has_jpeg_support());
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}
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TEST_F(LAMMPS_configuration, ffmpeg_support)
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{
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EXPECT_EQ(f_lammps_ffmpeg_support(), Info::has_ffmpeg_support());
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EXPECT_EQ(f_lammps_ffmpeg_support(), Info::has_ffmpeg_support());
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}
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TEST_F(LAMMPS_configuration, has_exceptions)
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{
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EXPECT_EQ(f_lammps_has_exceptions(), Info::has_exceptions());
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EXPECT_EQ(f_lammps_has_exceptions(), Info::has_exceptions());
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}
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TEST_F(LAMMPS_configuration, has_package)
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{
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std::vector<std::string> pkg_name = {"ADIOS","ASPHERE","ATC","AWPMD","BOCS",
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"BODY", "BPM", "BROWNIAN", "CG-DNA", "CLASS2", "COLLOID", "COLVARS",
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"COMPRESS", "CORESHELL", "DEPEND", "DIELECTRIC", "DIFFRACTION", "DIPOLE",
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"DPD-BASIC", "DPD-MESO", "DPD-REACT", "DPD-SMOOTH", "DRUDE", "EFF",
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"ELECTRODE", "EXTRA-COMPUTE", "EXTRA-DUMP", "EXTRA-FIX",
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"EXTRA-MOLECULE", "EXTRA-PAIR", "FEP", "GPU", "GRANULAR", "H5MD",
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"INTEL", "INTEL/TEST", "INTERLAYER", "KIM", "KOKKOS", "KSPACE",
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"LATBOLTZ", "LATTE", "MACHDYN", "MAKE", "MAKE/MACHINES", "MAKE/MINE",
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"MAKE/OPTIONS", "MANIFOLD", "MANYBODY", "MC", "MDI", "MEAM", "MESONT",
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"MGPT", "MISC", "ML-HDNNP", "ML-IAP", "ML-PACE", "ML-QUIP", "ML-RANN",
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"ML-SNAP", "MOFFF", "MOLECULE", "MOLFILE", "MPIIO", "MSCG", "NETCDF",
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"OPENMP", "OPT", "ORIENT", "PERI", "PHONON", "PLUGIN", "PLUMED", "POEMS",
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"PTM", "PYTHON", "QEQ", "QMMM", "QTB", "REACTION", "REAXFF", "REPLICA",
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"RIGID", "SCAFACOS", "SHOCK", "SMTBQ", "SPH", "SPIN", "SRD", "STUBS",
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"TALLY", "UEF", "VORONOI", "VTK", "YAFF", "CG-SPICA", "AMOEBA"};
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std::vector<std::string> pkg_name = {"ADIOS","ASPHERE","ATC","AWPMD","BOCS","BODY","BPM",
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"BROWNIAN","CG-DNA","CLASS2","COLLOID","COLVARS","COMPRESS","CORESHELL","DEPEND",
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"DIELECTRIC","DIFFRACTION","DIPOLE","DPD-BASIC","DPD-MESO","DPD-REACT","DPD-SMOOTH","DRUDE",
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"EFF","ELECTRODE","EXTRA-COMPUTE","EXTRA-DUMP","EXTRA-FIX","EXTRA-MOLECULE","EXTRA-PAIR",
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"FEP","GPU","GRANULAR","H5MD","INTEL","INTEL/TEST","INTERLAYER","KIM","KOKKOS","KSPACE",
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"LATBOLTZ","LATTE","MACHDYN","MAKE","MAKE/MACHINES","MAKE/MINE","MAKE/OPTIONS","MANIFOLD",
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"MANYBODY","MC","MDI","MEAM","MESONT","MGPT","MISC","ML-HDNNP","ML-IAP","ML-PACE","ML-QUIP",
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"ML-RANN","ML-SNAP","MOFFF","MOLECULE","MOLFILE","MPIIO","MSCG","NETCDF","OPENMP","OPT",
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"ORIENT","PERI","PHONON","PLUGIN","PLUMED","POEMS","PTM","PYTHON","QEQ","QMMM","QTB",
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"REACTION","REAXFF","REPLICA","RIGID","SCAFACOS","SHOCK","SMTBQ","SPH","SPIN","SRD","STUBS",
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"TALLY","UEF","VORONOI","VTK","YAFF","CG-SPICA","AMOEBA"};
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for (int i = 0; i < pkg_name.size(); i++)
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EXPECT_EQ(f_lammps_has_package(pkg_name[i].c_str()),
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@ -201,4 +197,22 @@ TEST_F(LAMMPS_configuration, get_gpu_info)
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}
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};
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TEST_F(LAMMPS_configuration, has_style)
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{
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std::vector<std::string> category = {"atom","integrate","minimize","pair",
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"bond","angle","dihedral","improper","kspace","fix","compute","region",
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"dump","command"};
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Info info(lmp);
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for (int c = 0; c < category.size(); c++)
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{
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std::vector<std::string> name = info.get_available_styles(category[c]);
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for (int s = 0; s < name.size(); s++)
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{
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EXPECT_EQ(f_lammps_has_style(category[c].c_str(),
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name[s].c_str()), info.has_style(category[c], name[s]));
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}
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}
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EXPECT_EQ(f_lammps_has_style("atom","none"), 0);
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};
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} // namespace LAMMPS_NS
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