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Merge branch 'develop' into dpd-exclusions

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This commit is contained in:
Axel Kohlmeyer
2022-12-22 16:33:36 -05:00
parent fe4bc9baa2 07fe2fa29d
commit f79d49ae64
271 changed files with 123436 additions and 5923 deletions
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268
unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
lammps_version: 3 Nov 2022
tags: slow, unstable
date_generated: Fri Mar 18 22:17:38 2022
date_generated: Sat Dec 17 23:00:39 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
@ -26,142 +26,142 @@ pair_coeff: ! |
* * Si.b.meam.sw.spline Si
extract: ! ""
natoms: 64
init_vdwl: -110.4685773088353
init_vdwl: -110.45990817806636
init_coul: 0
init_stress: ! |2-
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init_forces: ! |2
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run_stress: ! |2-
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57 2.1307462888977895e+00 -1.2434142909255332e+00 4.8929315574044434e+00
58 -9.7169870210491620e+00 7.3813253707945155e+00 1.0719388370967391e+01
59 -3.8916559500256014e+00 -1.5800121900587745e+00 -4.1928647410442981e+00
60 6.6406627240187008e+00 -1.4050265401488096e+01 2.9636127557766176e+01
61 1.2482906655377750e+01 -1.3384445091695822e+01 -5.4994898586073724e+00
62 3.3195581608350606e+00 1.8799825808485258e+00 -7.1649172910789147e+00
63 -7.7828693881668114e+00 3.8094361085430393e+00 1.0129025465982244e+00
64 3.7000596982734959e+00 -1.2966233196575327e+01 -5.9930155597749764e+00
1 -1.3259978633464177e+01 -1.2785532232507787e+01 -8.5197370183469303e+00
2 5.0023463042634919e-01 -4.8629839983894687e+00 1.9764645477639764e+00
3 -2.2677340380111897e+00 -2.3823801306646986e+00 -4.7863622705188522e+00
4 1.3113537844730940e+01 -1.3489403159697542e+01 1.6007877153189018e+01
5 1.3949863862840170e+01 1.1802451909716837e+01 1.8335098219605719e+01
6 6.8700137988599668e+00 5.4631770212153274e-01 -7.7578735563235379e-01
7 4.3213280095662221e+01 -4.8106538159631121e+01 -4.5410788094546071e+01
8 -3.1267225367424112e-01 3.0619466622486655e+00 -5.0916205207462077e+00
9 -2.7680066583528302e+00 7.7108162463904755e+00 3.2031999239646542e+00
10 -5.7499735539633026e+00 -2.2513084672141246e+00 -1.4961584089763580e-01
11 -1.9770454420993797e+00 -6.0859742805741157e-01 2.0310692906086936e+00
12 6.9143079821127973e-01 1.5362150155123482e+00 1.9105459280617763e+00
13 2.8821252136741036e+00 -5.0412776050744181e+00 -4.5774869468556183e+00
14 -3.4026558408257607e-01 3.3455465711167331e+00 1.5416272679877727e+00
15 3.0117991067172944e+00 -1.1326582425675449e+00 1.9346920772805363e+00
16 -6.7251346010776007e+00 5.3239161230086847e+00 -5.2704570632624401e+00
17 7.4914438512526793e+00 -7.8091780190082964e+00 8.7060720123349302e+00
18 -4.1485327457855297e+00 -2.5358989211851095e+00 -4.2715522677312627e+00
19 3.3928960221345994e+00 -5.0018476549734761e+00 8.4079123008469772e+00
20 -9.9897044942485440e+00 -3.3300920928189734e+00 -4.6643377700872879e+00
21 -6.1850637798823778e+00 3.3654986361588097e+00 -4.8255986905167108e+00
22 3.6983153288358510e+00 3.1864500918260981e+00 -7.4235257572708291e-01
23 -2.5750009268475167e+00 -4.3029075498683502e+00 -7.5353156249093223e+00
24 4.5118949699368471e+00 3.6640567458950368e+00 1.0808635558626152e+01
25 -1.9905849555362187e-01 -4.2464960192430805e+00 -5.5938409330784700e-02
26 -1.0041301344608495e+00 1.8728517721776416e+00 -6.4399614508944172e+00
27 -1.1363431093220604e+00 -5.5049477291890847e+00 -2.4416492572214263e-01
28 8.1582963607510059e+00 -2.0697006063972636e+00 1.7453001192115123e+00
29 -2.2213122145063657e+00 -8.2219125373579560e-02 1.8569043649968835e+00
30 -1.2751938662307330e+01 2.4793741244844590e+01 -2.1237214938305609e+01
31 1.0972168292596997e+01 -4.5588412158547982e+00 -4.7869954899032807e+00
32 1.0250061092808203e+00 -1.4743612117243319e+00 -3.5284730537005391e+00
33 5.4538221253924690e-01 7.8615914789139492e+00 -2.6331013470806925e+00
34 5.2486931547333640e+01 -2.1884004475548586e+01 2.1893968170317077e+01
35 7.7239787887230649e-01 -2.4828673998703619e+00 6.0353547166087589e+00
36 -4.1530101704334513e+01 5.3296493449945032e+01 4.8304727868612716e+01
37 -1.1456741162176780e+00 -1.2960801714813199e+00 -6.8000652143556461e+00
38 -1.1227445979412337e+01 1.6529461582816090e+01 -1.6889583696345390e+01
39 -9.1938960561536964e-01 1.9471112176329801e+00 -3.2198804999037716e+00
40 7.4088379908548809e+00 -3.8614320146440100e+01 -9.3570332534589102e+00
41 -3.0229506499150802e+00 -6.2342994850422304e+00 -1.1833145756819462e+01
42 -1.0336604197023160e+01 6.6353075485251711e+00 7.5167730258326477e+00
43 -1.1637778195494137e+01 6.9695856271463370e+00 5.4370328998343123e+00
44 6.0904485274855276e+00 -4.1975820947018798e+00 4.5054170467968211e+00
45 1.6031254396705599e+01 -2.1392555102605630e+00 -2.7076873780982331e+00
46 3.5948075218533067e+00 5.9275221219429692e+00 6.1074811717880166e+00
47 -2.6391206054786429e+00 4.7863663883409071e+00 -1.3072309977813386e+00
48 -5.5594403994418371e+01 2.5217546159882438e+01 -2.0385639375558931e+01
49 -3.2526134666777224e+00 1.7194495192628758e+00 4.8130021607449294e+00
50 -2.1892633687672998e+01 -2.7457506105212300e+01 -2.4242705118718845e+01
51 -1.0569276795989660e+01 3.7586501103592596e+01 7.9864439631038282e+00
52 -2.8044621735529511e+00 4.1696365367253403e+00 9.5523111890623920e+00
53 3.5287596696315706e+00 -3.3421549912652146e+00 -6.5745990319567866e+00
54 3.1278267281173559e+01 2.9390812532904047e+01 2.0179362941646520e+01
55 4.1204297618690076e+00 1.7031306830161741e-02 -2.3522777301755653e+00
56 -6.0369254287992504e+00 -2.8871794964247837e+00 -2.9896043766168501e+00
57 2.1307520645435751e+00 -1.2434173268184785e+00 4.8929341792886945e+00
58 -9.7168295235679079e+00 7.3811310401646226e+00 1.0719299024637088e+01
59 -3.8916657289633636e+00 -1.5800001191446256e+00 -4.1928629000664497e+00
60 6.6397803880477504e+00 -1.4048535326399252e+01 2.9634022422542763e+01
61 1.2482748007630276e+01 -1.3384249682560251e+01 -5.4994015730404975e+00
62 3.3195599047315758e+00 1.8799804853587909e+00 -7.1649193418076056e+00
63 -7.7828598440066212e+00 3.8094125465752326e+00 1.0129155683781550e+00
64 3.6999675855963172e+00 -1.2966127466966569e+01 -5.9929472142538129e+00
...

7
unittest/fortran/CMakeLists.txt
View File

@ -86,6 +86,13 @@ if(CMAKE_Fortran_COMPILER)
target_link_libraries(test_fortran_neighlist PRIVATE flammps lammps GTest::GMockMain)
add_test(NAME FortranNeighlist COMMAND test_fortran_neighlist)
# gfortran from GCC 9 on ubuntu has an ICE compiling this test.
if ((CMAKE_Fortran_COMPILER_ID STREQUAL "GNU") AND (CMAKE_Fortran_COMPILER_VERSION VERSION_GREATER 9.9))
add_executable(test_fortran_fixexternal wrap_fixexternal.cpp test_fortran_fixexternal.f90)
target_link_libraries(test_fortran_fixexternal PRIVATE flammps lammps GTest::GMockMain)
add_test(NAME FortranFixExternal COMMAND test_fortran_fixexternal)
endif()
else()
message(STATUS "Skipping Tests for the LAMMPS Fortran Module: no Fortran compiler")
endif()

424
unittest/fortran/test_fortran_fixexternal.f90 Normal file
View File

@ -0,0 +1,424 @@
MODULE ext_stuff
USE, INTRINSIC :: ISO_Fortran_ENV, ONLY : error_unit
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t, c_loc
USE LIBLAMMPS
IMPLICIT NONE
INTEGER, PARAMETER :: vec_length = 8
REAL(c_double), SAVE :: direction = 1.0_c_double
REAL(c_double), DIMENSION(:,:), POINTER, SAVE :: f3 => NULL(), f4 => NULL()
CONTAINS
SUBROUTINE f_lammps_reverse_direction() BIND(C)
direction = -direction
END SUBROUTINE f_lammps_reverse_direction
SUBROUTINE f_callback_ss(instance, timestep, id, x, f)
CLASS(*), INTENT(INOUT) :: instance
INTEGER(c_int) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(error_unit,*) 'UMM...this should never happen.'
STOP 1
END SELECT
END SUBROUTINE f_callback_ss
SUBROUTINE f_callback_sb(instance, timestep, id, x, f)
CLASS(*), INTENT(INOUT) :: instance
INTEGER(c_int64_t) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1_c_int)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(error_unit,*) 'UMM...this should never happen.'
STOP 1
END SELECT
END SUBROUTINE f_callback_sb
SUBROUTINE f_callback_bb(instance, timestep, id, x, f)
CLASS(*), INTENT(INOUT) :: instance
INTEGER(c_int64_t) :: timestep
INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
REAL(c_double), DIMENSION(SIZE(id)) :: e
REAL(c_double), DIMENSION(6,SIZE(id)) :: v
WHERE (id == 1_c_int64_t)
f(1,:) = 1.0_c_double
f(2,:) = -1.0_c_double
f(3,:) = 1.25_c_double
e = 1.0_c_double
v(1,:) = 1.0_c_double
v(2,:) = 2.0_c_double
v(3,:) = -1.0_c_double
v(4,:) = -2.0_c_double
v(5,:) = 3.0_c_double
v(6,:) = -3.0_c_double
ELSEWHERE
f(1,:) = -1.0_c_double
f(2,:) = +1.0_c_double
f(3,:) = -1.25_c_double
e = 10.0_c_double
v(1,:) = 10.0_c_double
v(2,:) = 20.0_c_double
v(3,:) = -10.0_c_double
v(4,:) = -20.0_c_double
v(5,:) = 30.0_c_double
v(6,:) = -30.0_c_double
END WHERE
SELECT TYPE (instance)
CLASS IS (lammps)
CALL instance%fix_external_set_energy_peratom('ext1', e)
CALL instance%fix_external_set_virial_peratom('ext1', v)
CLASS DEFAULT
WRITE(error_unit,*) 'UMM...this should never happen.'
STOP 1
END SELECT
END SUBROUTINE f_callback_bb
SUBROUTINE f_callback2_ss(entity, timestep, id, x, f)
CLASS(*), INTENT(INOUT), target :: entity
INTEGER(c_int) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
SELECT TYPE (entity)
TYPE IS (REAL(c_double))
WHERE (id == 1_c_int)
f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double
ELSEWHERE
f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double)
END WHERE
CLASS DEFAULT
WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in&
& f_callback2_ss'
STOP 1
END SELECT
END SUBROUTINE f_callback2_ss
SUBROUTINE f_callback2_sb(entity, timestep, id, x, f)
CLASS(*), INTENT(INOUT), target :: entity
INTEGER(c_int64_t) :: timestep
INTEGER(c_int), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
SELECT TYPE (entity)
TYPE IS (REAL(c_double))
WHERE (id == 1_c_int)
f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double
ELSEWHERE
f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double)
END WHERE
CLASS DEFAULT
WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in&
& f_callback2_sb'
STOP 1
END SELECT
END SUBROUTINE f_callback2_sb
SUBROUTINE f_callback2_bb(entity, timestep, id, x, f)
CLASS(*), INTENT(INOUT), target :: entity
INTEGER(c_int64_t) :: timestep
INTEGER(c_int64_t), DIMENSION(:), INTENT(IN) :: id
REAL(c_double), DIMENSION(:,:), INTENT(IN) :: x
REAL(c_double), DIMENSION(:,:), INTENT(OUT) :: f
SELECT TYPE (entity)
TYPE IS (REAL(c_double))
WHERE (id == 1_c_int64_t)
f(1,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(2,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(3,:) = SIGN(1.0_c_double, entity) * 2.5_c_double
ELSEWHERE
f(1,:) = SIGN(1.0_c_double, entity) * (-2.0_c_double)
f(2,:) = SIGN(1.0_c_double, entity) * 2.0_c_double
f(3,:) = SIGN(1.0_c_double, entity) * (-2.5_c_double)
END WHERE
CLASS DEFAULT
WRITE(error_unit,'(A)') 'ERROR: Failed to resolve "entity" in&
& f_callback2_sb'
STOP 1
END SELECT
END SUBROUTINE f_callback2_bb
END MODULE ext_stuff
FUNCTION f_lammps_with_args() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_ptr
USE liblammps
USE keepstuff, ONLY: lmp
IMPLICIT NONE
TYPE(c_ptr) :: f_lammps_with_args
CHARACTER(len=12), DIMENSION(12), PARAMETER :: args = &
[ CHARACTER(len=12) :: 'liblammps', '-log', 'none', &
'-echo','screen','-nocite','-var','zpos','1.5','-var','x','2']
lmp = lammps(args)
f_lammps_with_args = lmp%handle
END FUNCTION f_lammps_with_args
SUBROUTINE f_lammps_close() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY: c_null_ptr
USE liblammps
USE keepstuff, ONLY: lmp
IMPLICIT NONE
CALL lmp%close()
lmp%handle = c_null_ptr
END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_fix_external_callback() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
USE ext_stuff, ONLY : vec_length
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('neigh_modify exclude group all all')
CALL lmp%command('fix ext1 all external pf/callback 1 1')
CALL lmp%command('fix ext2 all external pf/callback 1 1')
CALL lmp%fix_external_set_vector_length('ext2', vec_length)
END SUBROUTINE f_lammps_setup_fix_external_callback
SUBROUTINE f_lammps_setup_fix_external_array() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, demo_input, cont_input, pair_input
USE ext_stuff, ONLY : f3, f4
IMPLICIT NONE
CALL lmp%commands_list(demo_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('neigh_modify exclude group all all')
CALL lmp%command('fix ext3 all external pf/array 1')
CALL lmp%command('fix ext4 all external pf/array 1')
CALL lmp%command('thermo_style custom step pxx pe etotal')
CALL lmp%command('thermo_modify norm no')
CALL lmp%command('thermo 100')
f3 = lmp%fix_external_get_force('ext3')
f4 = lmp%fix_external_get_force('ext4')
END SUBROUTINE f_lammps_setup_fix_external_array
SUBROUTINE f_lammps_set_fix_external_callbacks() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff
IMPLICIT NONE
INTEGER :: size_bigint, size_tagint, nlocal
nlocal = lmp%extract_setting('nlocal')
size_bigint = lmp%extract_setting('bigint')
size_tagint = lmp%extract_setting('tagint')
IF (size_bigint == 4_c_int .AND. size_tagint == 4_c_int) THEN
CALL lmp%set_fix_external_callback('ext1', f_callback_ss, lmp)
CALL lmp%set_fix_external_callback('ext2', f_callback2_ss, direction)
ELSE IF (size_bigint == 8_c_int .AND. size_tagint == 8_c_int) THEN
CALL lmp%set_fix_external_callback('ext1', f_callback_bb, lmp)
CALL lmp%set_fix_external_callback('ext2', f_callback2_bb, direction)
ELSE
CALL lmp%set_fix_external_callback('ext1', f_callback_sb, lmp)
CALL lmp%set_fix_external_callback('ext2', f_callback2_sb, direction)
END IF
END SUBROUTINE f_lammps_set_fix_external_callbacks
SUBROUTINE f_lammps_get_force (i, ptr) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double, c_ptr, C_F_POINTER
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
TYPE(c_ptr), INTENT(IN), VALUE :: ptr
REAL(c_double), DIMENSION(:,:), POINTER :: force => NULL()
REAL(c_double), DIMENSION(:), POINTER :: f => NULL()
CALL C_F_POINTER(ptr, f, [3])
force = lmp%extract_atom('f')
f = force(:,i)
END SUBROUTINE f_lammps_get_force
SUBROUTINE f_lammps_find_forces() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double, c_int, c_int64_t
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff, ONLY : f3, f4
IMPLICIT NONE
INTEGER(c_int) :: size_tagint
INTEGER(c_int), DIMENSION(:), POINTER :: id
INTEGER(c_int64_t), DIMENSION(:), POINTER :: tag
f3(:,:) = 0.0_c_double
f4(:,:) = 0.0_c_double
size_tagint = lmp%extract_setting('tagint')
IF (size_tagint == 4_c_int) THEN
id = lmp%extract_atom('id')
WHERE (id == 1_c_int)
f3(1,:) = 4.0_c_double
f3(2,:) = -4.0_c_double
f3(3,:) = 6.0_c_double
f4(1,:) = 10.0_c_double
f4(2,:) = -10.0_c_double
f4(3,:) = 12.0_c_double
ELSEWHERE
f3(1,:) = 5.0_c_double
f3(2,:) = -5.0_c_double
f3(3,:) = 7.0_c_double
f4(1,:) = 11.0_c_double
f4(2,:) = -11.0_c_double
f4(3,:) = 13.0_c_double
END WHERE
ELSE
tag = lmp%extract_atom('id')
WHERE (tag == 1_c_int64_t)
f3(1,:) = 4.0_c_double
f3(2,:) = -4.0_c_double
f3(3,:) = 6.0_c_double
f4(1,:) = 10.0_c_double
f4(2,:) = -10.0_c_double
f4(3,:) = 12.0_c_double
ELSEWHERE
f3(1,:) = 5.0_c_double
f3(2,:) = -5.0_c_double
f3(3,:) = 7.0_c_double
f4(1,:) = 11.0_c_double
f4(2,:) = -11.0_c_double
f4(3,:) = 13.0_c_double
END WHERE
END IF
END SUBROUTINE f_lammps_find_forces
SUBROUTINE f_lammps_add_energy() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
CALL lmp%fix_external_set_energy_global('ext3', -20.2_c_double);
END SUBROUTINE f_lammps_add_energy
SUBROUTINE f_lammps_set_virial() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
CALL lmp%fix_external_set_virial_global('ext4', [1.0_c_double, &
2.0_c_double, 2.5_c_double, -1.0_c_double, -2.25_c_double, -3.02_c_double])
END SUBROUTINE f_lammps_set_virial
FUNCTION f_lammps_find_peratom_energy(i) RESULT(energy) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: energy
REAL(c_double), DIMENSION(:), POINTER :: e
e = lmp%extract_compute('peratom', lmp%style%atom, lmp%type%vector)
energy = e(i)
END FUNCTION f_lammps_Find_peratom_energy
SUBROUTINE f_lammps_find_peratom_virial(v, i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(c_double), DIMENSION(6) :: v
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double), DIMENSION(:,:), POINTER :: virial
virial = lmp%extract_compute('vperatom', lmp%style%atom, lmp%type%array)
v = virial(:,i)
END SUBROUTINE f_lammps_find_peratom_virial
SUBROUTINE f_lammps_fixexternal_set_vector() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
USE ext_stuff, ONLY : vec_length
IMPLICIT NONE
REAL(c_double), DIMENSION(vec_length) :: v
INTEGER :: i
DO i = 1, vec_length
v(i) = REAL(i, c_double)
CALL lmp%fix_external_set_vector('ext2', i, v(i))
END DO
END SUBROUTINE f_lammps_fixexternal_set_vector

93
unittest/fortran/test_fortran_gather_scatter.f90
View File

@ -24,13 +24,17 @@ END SUBROUTINE f_lammps_close
SUBROUTINE f_lammps_setup_gather_scatter() BIND(C)
USE LIBLAMMPS
USE keepstuff, ONLY : lmp, big_input, cont_input, more_input
USE keepstuff, ONLY : lmp, big_input, cont_input, more_input, pair_input
IMPLICIT NONE
CALL lmp%command('atom_modify map array')
CALL lmp%commands_list(big_input)
CALL lmp%commands_list(cont_input)
CALL lmp%commands_list(more_input)
CALL lmp%commands_list(pair_input)
CALL lmp%command('mass 1 1.0')
CALL lmp%command("compute pe all pe/atom")
CALL lmp%command("fix dummy all ave/atom 1 1 1 c_pe")
END SUBROUTINE f_lammps_setup_gather_scatter
FUNCTION f_lammps_gather_atoms_mask(i) BIND(C)
@ -262,3 +266,90 @@ FUNCTION f_lammps_test_gather_bonds_big() BIND(C) RESULT(success)
success = 0_c_int
END IF
END FUNCTION f_lammps_test_gather_bonds_big
FUNCTION f_lammps_gather_pe_atom(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_gather_pe_atom
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
CALL lmp%gather('c_pe', 1_c_int, pe_atom)
f_lammps_gather_pe_atom = pe_atom(i)
END FUNCTION f_lammps_gather_pe_atom
FUNCTION f_lammps_gather_pe_atom_concat(i) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN), VALUE :: i
REAL(c_double) :: f_lammps_gather_pe_atom_concat
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
INTEGER(c_int), DIMENSION(:), ALLOCATABLE :: tag
INTEGER :: j
CALL lmp%gather_concat('id', 1_c_int, tag)
CALL lmp%gather_concat('c_pe', 1_c_int, pe_atom)
DO j = 1, SIZE(tag)
IF (tag(j) == i) THEN
f_lammps_gather_pe_atom_concat = pe_atom(j)
EXIT
END IF
END DO
f_lammps_gather_pe_atom_concat = pe_atom(i)
END FUNCTION f_lammps_gather_pe_atom_concat
SUBROUTINE f_lammps_gather_pe_atom_subset(ids, pe) BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), INTENT(IN) :: ids(2)
REAL(c_double), INTENT(OUT) :: pe(2)
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
INTEGER(c_int) :: natoms
natoms = NINT(lmp%get_natoms(), c_int)
CALL lmp%gather_subset('c_pe', 1, ids, pe_atom)
pe(1:2) = pe_atom(1:2)
END SUBROUTINE f_lammps_gather_pe_atom_subset
SUBROUTINE f_lammps_scatter_compute() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
REAL(c_double) :: swap
CALL lmp%gather('c_pe', 1_c_int, pe_atom)
! swap the computed energy of atoms 1 and 3
swap = pe_atom(1)
pe_atom(1) = pe_atom(3)
pe_atom(3) = swap
CALL lmp%scatter('c_pe', pe_atom) ! push the swap back to LAMMPS
END SUBROUTINE f_lammps_scatter_compute
SUBROUTINE f_lammps_scatter_subset_compute() BIND(C)
USE, INTRINSIC :: ISO_C_BINDING, ONLY : c_int, c_double
USE LIBLAMMPS
USE keepstuff, ONLY : lmp
IMPLICIT NONE
INTEGER(c_int), PARAMETER :: ids(2) = [3,1]
REAL(c_double), DIMENSION(:), ALLOCATABLE :: pe_atom
REAL(c_double) :: swap
CALL lmp%gather_subset('c_pe', 1_c_int, ids, pe_atom)
! swap the computed energy of atoms 1 and 3
swap = pe_atom(1)
pe_atom(1) = pe_atom(2)
pe_atom(2) = swap
CALL lmp%scatter_subset('c_pe', ids, pe_atom) ! push the swap back to LAMMPS
END SUBROUTINE f_lammps_scatter_subset_compute

2
unittest/fortran/test_fortran_properties.f90
View File

@ -72,10 +72,12 @@ FUNCTION f_lammps_get_last_error_message(errmesg, errlen) BIND(C)
CALL lmp%get_last_error_message(buffer, status)
f_lammps_get_last_error_message = status
! and copy to C style string
errmesg(1:errlen) = c_null_char
DO i=1, errlen
errmesg(i) = buffer(i:i)
IF (buffer(i:i) == c_null_char) EXIT
END DO
errmesg(errlen) = c_null_char
DEALLOCATE(buffer)
END FUNCTION f_lammps_get_last_error_message

194
unittest/fortran/wrap_fixexternal.cpp Normal file
View File

@ -0,0 +1,194 @@
// unit tests for gathering and scattering data from a LAMMPS instance through
// the Fortran wrapper
#include "lammps.h"
#include "library.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
#include <string>
#include "gtest/gtest.h"
// prototypes for Fortran reverse wrapper functions
extern "C" {
void *f_lammps_with_args();
void f_lammps_close();
void f_lammps_setup_fix_external_callback();
void f_lammps_setup_fix_external_array();
void f_lammps_set_fix_external_callbacks();
void f_lammps_get_force(int, double*);
void f_lammps_reverse_direction();
void f_lammps_find_forces();
void f_lammps_add_energy();
void f_lammps_set_virial();
double f_lammps_find_peratom_energy(int);
void f_lammps_find_peratom_virial(double[6], int);
void f_lammps_fixexternal_set_vector();
}
using namespace LAMMPS_NS;
class LAMMPS_fixexternal : public ::testing::Test {
protected:
LAMMPS_NS::LAMMPS *lmp;
LAMMPS_fixexternal() = default;
~LAMMPS_fixexternal() override = default;
void SetUp() override
{
::testing::internal::CaptureStdout();
lmp = (LAMMPS_NS::LAMMPS *)f_lammps_with_args();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 8).c_str(), "LAMMPS (");
}
void TearDown() override
{
::testing::internal::CaptureStdout();
f_lammps_close();
std::string output = ::testing::internal::GetCapturedStdout();
EXPECT_STREQ(output.substr(0, 16).c_str(), "Total wall time:");
lmp = nullptr;
}
};
TEST_F(LAMMPS_fixexternal, callback)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "run 0");
double f[3];
f_lammps_get_force(1,f);
EXPECT_DOUBLE_EQ(f[0], 3.0);
EXPECT_DOUBLE_EQ(f[1], -3.0);
EXPECT_DOUBLE_EQ(f[2], 3.75);
f_lammps_get_force(2,f);
EXPECT_DOUBLE_EQ(f[0], -3.0);
EXPECT_DOUBLE_EQ(f[1], 3.0);
EXPECT_DOUBLE_EQ(f[2], -3.75);
f_lammps_reverse_direction();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "run 0");
f_lammps_get_force(1,f);
EXPECT_DOUBLE_EQ(f[0], -1.0);
EXPECT_DOUBLE_EQ(f[1], 1.0);
EXPECT_DOUBLE_EQ(f[2], -1.25);
f_lammps_get_force(2,f);
EXPECT_DOUBLE_EQ(f[0], 1.0);
EXPECT_DOUBLE_EQ(f[1], -1.0);
EXPECT_DOUBLE_EQ(f[2], 1.25);
};
TEST_F(LAMMPS_fixexternal, array)
{
f_lammps_setup_fix_external_array();
double **f;
f = (double**) lammps_extract_atom(lmp, "f");
f_lammps_find_forces();
lammps_command(lmp, "run 0");
EXPECT_DOUBLE_EQ(f[0][0], 14.0);
EXPECT_DOUBLE_EQ(f[0][1], -14.0);
EXPECT_DOUBLE_EQ(f[0][2], 18.0);
EXPECT_DOUBLE_EQ(f[1][0], 16.0);
EXPECT_DOUBLE_EQ(f[1][1], -16.0);
EXPECT_DOUBLE_EQ(f[1][2], 20.0);
};
TEST_F(LAMMPS_fixexternal, energy_global)
{
f_lammps_setup_fix_external_array();
double energy;
f_lammps_add_energy();
lammps_command(lmp, "run 0");
energy = lammps_get_thermo(lmp, "etotal");
EXPECT_DOUBLE_EQ(energy, -20.2);
};
TEST_F(LAMMPS_fixexternal, virial_global)
{
f_lammps_setup_fix_external_array();
double virial[6], volume;
f_lammps_set_virial();
lammps_command(lmp, "run 0");
volume = lammps_get_thermo(lmp, "vol");
virial[0] = lammps_get_thermo(lmp, "pxx");
virial[1] = lammps_get_thermo(lmp, "pyy");
virial[2] = lammps_get_thermo(lmp, "pzz");
virial[3] = lammps_get_thermo(lmp, "pxy");
virial[4] = lammps_get_thermo(lmp, "pxz");
virial[5] = lammps_get_thermo(lmp, "pyz");
EXPECT_DOUBLE_EQ(virial[0], 1.0/volume);
EXPECT_DOUBLE_EQ(virial[1], 2.0/volume);
EXPECT_DOUBLE_EQ(virial[2], 2.5/volume);
EXPECT_DOUBLE_EQ(virial[3], -1.0/volume);
EXPECT_DOUBLE_EQ(virial[4], -2.25/volume);
EXPECT_DOUBLE_EQ(virial[5], -3.02/volume);
};
TEST_F(LAMMPS_fixexternal, energy_peratom)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "compute peratom all pe/atom");
double energy;
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
energy = f_lammps_find_peratom_energy(i);
if (i == 1)
EXPECT_DOUBLE_EQ(energy, 1.0);
else
EXPECT_DOUBLE_EQ(energy, 10.0);
}
};
TEST_F(LAMMPS_fixexternal, virial_peratom)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
lammps_command(lmp, "compute vperatom all stress/atom NULL");
double virial[6];
lammps_command(lmp, "run 0");
int nlocal = lammps_extract_setting(lmp, "nlocal");
for (int i = 1; i <= nlocal; i++)
{
f_lammps_find_peratom_virial(virial, i);
if (i == 1)
{
EXPECT_DOUBLE_EQ(virial[0], -1.0);
EXPECT_DOUBLE_EQ(virial[1], -2.0);
EXPECT_DOUBLE_EQ(virial[2], 1.0);
EXPECT_DOUBLE_EQ(virial[3], 2.0);
EXPECT_DOUBLE_EQ(virial[4], -3.0);
EXPECT_DOUBLE_EQ(virial[5], 3.0);
}
else
{
EXPECT_DOUBLE_EQ(virial[0], -10.0);
EXPECT_DOUBLE_EQ(virial[1], -20.0);
EXPECT_DOUBLE_EQ(virial[2], 10.0);
EXPECT_DOUBLE_EQ(virial[3], 20.0);
EXPECT_DOUBLE_EQ(virial[4], -30.0);
EXPECT_DOUBLE_EQ(virial[5], 30.0);
}
}
};
TEST_F(LAMMPS_fixexternal, vector)
{
f_lammps_setup_fix_external_callback();
f_lammps_set_fix_external_callbacks();
f_lammps_fixexternal_set_vector();
lammps_command(lmp, "run 0");
double *v;
for (int i = 0; i < 8; i++)
{
v = (double*) lammps_extract_fix(lmp, "ext2", LMP_STYLE_GLOBAL,
LMP_TYPE_VECTOR, i, 1);
EXPECT_DOUBLE_EQ(i+1, *v);
std::free(v);
}
};

116
unittest/fortran/wrap_gather_scatter.cpp
View File

@ -3,6 +3,7 @@
#include "lammps.h"
#include "library.h"
#include "atom.h"
#include <cstdint>
#include <cstdlib>
#include <mpi.h>
@ -26,6 +27,11 @@ void f_lammps_scatter_atoms_positions();
void f_lammps_setup_gather_bonds();
int f_lammps_test_gather_bonds_small();
int f_lammps_test_gather_bonds_big();
double f_lammps_gather_pe_atom(int);
double f_lammps_gather_pe_atom_concat(int);
void f_lammps_gather_pe_atom_subset(int*, double*);
void f_lammps_scatter_compute();
void f_lammps_scatter_subset_compute();
}
using namespace LAMMPS_NS;
@ -216,3 +222,113 @@ TEST_F(LAMMPS_gather_scatter, gather_bonds)
EXPECT_EQ(f_lammps_test_gather_bonds_small(), 1);
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_compute)
{
#ifdef LAMMPS_BIGBIG
GTEST_SKIP();
#else
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int natoms = lmp->atom->natoms;
int *tag = lmp->atom->tag;
double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
LMP_TYPE_VECTOR);
for (int i = 0; i < natoms; i++)
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_compute_concat)
{
#ifdef LAMMPS_BIGBIG
GTEST_SKIP();
#else
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int natoms = lmp->atom->natoms;
int *tag = lmp->atom->tag;
double *pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
LMP_TYPE_VECTOR);
for (int i = 0; i < natoms; i++)
EXPECT_DOUBLE_EQ(f_lammps_gather_pe_atom(tag[i]), pe[i]);
#endif
};
TEST_F(LAMMPS_gather_scatter, gather_compute_subset)
{
#ifdef LAMMPS_BIGBIG
GTEST_SKIP();
#else
f_lammps_setup_gather_scatter();
lammps_command(lmp, "run 0");
int ids[2] = {3, 1};
int *tag = lmp->atom->tag;
double pe[2] = {0.0, 0.0};
int nlocal = lammps_extract_setting(lmp, "nlocal");
double *pa_pe = (double*) lammps_extract_compute(lmp, "pe", LMP_STYLE_ATOM,
LMP_TYPE_VECTOR);
for (int i = 0; i < nlocal; i++) {
if(tag[i] == ids[0]) pe[0] = pa_pe[i];
if(tag[i] == ids[1]) pe[1] = pa_pe[i];
}
double ftn_pe[2];
f_lammps_gather_pe_atom_subset(ids, ftn_pe);
EXPECT_DOUBLE_EQ(ftn_pe[0], pe[0]);
EXPECT_DOUBLE_EQ(ftn_pe[1], pe[1]);
#endif
};
TEST_F(LAMMPS_gather_scatter, scatter_compute)
{
#ifdef LAMMPS_BIGBIG
GTEST_SKIP();
#else
f_lammps_setup_gather_scatter();
int natoms = lmp->atom->natoms;
double *pe = new double[natoms];
lammps_command(lmp, "run 0");
lammps_gather(lmp, "c_pe", 1, 1, pe);
double *old_pe = new double[natoms];
for (int i = 0; i < natoms; i++)
old_pe[i] = pe[i];
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
f_lammps_scatter_compute();
lammps_gather(lmp, "c_pe", 1, 1, pe);
EXPECT_DOUBLE_EQ(pe[0], old_pe[2]);
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
EXPECT_DOUBLE_EQ(pe[2], old_pe[0]);
delete[] old_pe;
delete[] pe;
#endif
};
TEST_F(LAMMPS_gather_scatter, scatter_subset_compute)
{
#ifdef LAMMPS_BIGBIG
GTEST_SKIP();
#else
f_lammps_setup_gather_scatter();
int natoms = lmp->atom->natoms;
double *pe = new double[natoms];
lammps_command(lmp, "run 0");
lammps_gather(lmp, "c_pe", 1, 1, pe);
double *old_pe = new double[natoms];
for (int i = 0; i < natoms; i++)
old_pe[i] = pe[i];
EXPECT_DOUBLE_EQ(pe[0], old_pe[0]);
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
EXPECT_DOUBLE_EQ(pe[2], old_pe[2]);
f_lammps_scatter_subset_compute();
lammps_gather(lmp, "c_pe", 1, 1, pe);
EXPECT_DOUBLE_EQ(pe[0], old_pe[2]);
EXPECT_DOUBLE_EQ(pe[1], old_pe[1]);
EXPECT_DOUBLE_EQ(pe[2], old_pe[0]);
delete[] old_pe;
delete[] pe;
#endif
};

123
unittest/utils/test_utils.cpp
View File

@ -300,6 +300,26 @@ TEST(Utils, valid_double9)
ASSERT_TRUE(utils::is_double("+.0"));
}
TEST(Utils, valid_double10)
{
ASSERT_TRUE(utils::is_double("-0.15"));
}
TEST(Utils, valid_double11)
{
ASSERT_TRUE(utils::is_double("-27.5"));
}
TEST(Utils, valid_double12)
{
ASSERT_TRUE(utils::is_double("+0.15"));
}
TEST(Utils, valid_double13)
{
ASSERT_TRUE(utils::is_double("+27.5"));
}
TEST(Utils, empty_not_an_integer)
{
ASSERT_FALSE(utils::is_integer(""));
@ -315,6 +335,66 @@ TEST(Utils, text_not_an_integer)
ASSERT_FALSE(utils::is_integer("one"));
}
TEST(Utils, minus_not_an_integer1)
{
ASSERT_FALSE(utils::is_integer("1-"));
}
TEST(Utils, plus_not_an_integer1)
{
ASSERT_FALSE(utils::is_integer("1+"));
}
TEST(Utils, minus_not_an_integer2)
{
ASSERT_FALSE(utils::is_integer("--1"));
}
TEST(Utils, plus_not_an_integer2)
{
ASSERT_FALSE(utils::is_integer("++1"));
}
TEST(Utils, plusminus_not_an_integer1)
{
ASSERT_FALSE(utils::is_integer("-+1"));
}
TEST(Utils, plusminus_not_an_integer2)
{
ASSERT_FALSE(utils::is_integer("+-1"));
}
TEST(Utils, minus_not_a_double1)
{
ASSERT_FALSE(utils::is_double("1-"));
}
TEST(Utils, plus_not_a_double1)
{
ASSERT_FALSE(utils::is_double("1+"));
}
TEST(Utils, minus_not_a_double2)
{
ASSERT_FALSE(utils::is_double("--1"));
}
TEST(Utils, plus_not_a_double2)
{
ASSERT_FALSE(utils::is_double("++1"));
}
TEST(Utils, plusminus_not_a_double1)
{
ASSERT_FALSE(utils::is_double("+-1"));
}
TEST(Utils, plusminus_not_a_double2)
{
ASSERT_FALSE(utils::is_double("-+1"));
}
TEST(Utils, text_not_a_double)
{
ASSERT_FALSE(utils::is_double("half"));
@ -365,6 +445,11 @@ TEST(Utils, signed_double_and_exponential)
ASSERT_TRUE(utils::is_double("-10E-22"));
}
TEST(Utils, signed_double_and_broken_exponential)
{
ASSERT_FALSE(utils::is_double("-10e10-2"));
}
TEST(Utils, is_double_with_d_exponential)
{
ASSERT_FALSE(utils::is_double("10d22"));
@ -844,6 +929,44 @@ TEST(Utils, boundsbig_case3)
ASSERT_EQ(nhi, -1);
}
TEST(Utils, parse_grid_id)
{
auto words = utils::parse_grid_id(FLERR, "c_1:full:density", nullptr);
ASSERT_THAT(words[0], StrEq("c_1"));
ASSERT_THAT(words[1], StrEq("full"));
ASSERT_THAT(words[2], StrEq("density"));
words = utils::parse_grid_id(FLERR, "c_1:full:density[1]", nullptr);
ASSERT_THAT(words[0], StrEq("c_1"));
ASSERT_THAT(words[1], StrEq("full"));
ASSERT_THAT(words[2], StrEq("density[1]"));
words = utils::parse_grid_id(FLERR, "c_1:full:density[*]", nullptr);
ASSERT_THAT(words[0], StrEq("c_1"));
ASSERT_THAT(words[1], StrEq("full"));
ASSERT_THAT(words[2], StrEq("density[*]"));
words = utils::parse_grid_id(FLERR, "c_1_full_density", nullptr);
ASSERT_THAT(words[0], StrEq(""));
ASSERT_THAT(words[1], StrEq(""));
ASSERT_THAT(words[0], StrEq(""));
words = utils::parse_grid_id(FLERR, "c_1:full:", nullptr);
ASSERT_THAT(words[0], StrEq(""));
ASSERT_THAT(words[1], StrEq(""));
ASSERT_THAT(words[0], StrEq(""));
words = utils::parse_grid_id(FLERR, ":full:density", nullptr);
ASSERT_THAT(words[0], StrEq(""));
ASSERT_THAT(words[1], StrEq(""));
ASSERT_THAT(words[0], StrEq(""));
words = utils::parse_grid_id(FLERR, "c_1:full", nullptr);
ASSERT_THAT(words[0], StrEq(""));
ASSERT_THAT(words[1], StrEq(""));
ASSERT_THAT(words[0], StrEq(""));
}
TEST(Utils, errorurl)
{
auto errmesg = utils::errorurl(10);