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ye-luoye-luo
authored
Merge branch 'develop' into sk_est_4
2 parents cb39dc6 + 2ee0c75 commit faa261b

3 files changed

Lines changed: 35 additions & 35 deletions

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‎tests/afqmc/workflow/CMakeLists.txt‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -3,7 +3,7 @@ message("Adding tests for afqmctools and QMCPACK workflow")
33
include("${qmcpack_SOURCE_DIR}/CMake/test_labels.cmake")
44

55
function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS NPROC_INT)
6-
set(TESTDIR "${CMAKE_CURRENT_BINARY_DIR}/converter_test_qmcpack_${test_name}-16-1")
6+
set(TESTDIR "${CMAKE_CURRENT_BINARY_DIR}/converter_test_qmcpack_${test_name}-r16-t1")
77
execute_process(COMMAND ${CMAKE_COMMAND} -E copy_directory "${input_dir}" "${TESTDIR}")
88

99
# 1. Run scf.
@@ -58,15 +58,15 @@ function(ADD_AFQMC_PYSCF_WORKFLOW_TEST test_name input_dir TEST_SCALARS TEST_OBS
5858
TRUE
5959
0
6060
TEST_SCALARS)
61-
set_tests_properties(${TESTNAME}-16-1 PROPERTIES DEPENDS "converter_test_pyscf_to_afqmc_${test_name}")
62-
set_property(TEST ${TESTNAME}-16-1 APPEND PROPERTY LABELS "converter;afqmc")
61+
set_tests_properties(${TESTNAME}-r16-t1 PROPERTIES DEPENDS "converter_test_pyscf_to_afqmc_${test_name}")
62+
set_property(TEST ${TESTNAME}-r16-t1 APPEND PROPERTY LABELS "converter;afqmc")
6363
if(TEST_OBS)
6464
set(TESTNAME "converter_test_qmcpack_obs_${test_name}")
6565
add_test(
6666
NAME ${TESTNAME}
6767
COMMAND ${Python3_EXECUTABLE} ${TESTDIR}/reference/test_obs.py
6868
WORKING_DIRECTORY ${TESTDIR})
69-
set_tests_properties(${TESTNAME} PROPERTIES DEPENDS "converter_test_qmcpack_${test_name}-16-1")
69+
set_tests_properties(${TESTNAME} PROPERTIES DEPENDS "converter_test_qmcpack_${test_name}-r16-t1")
7070
set_property(TEST ${TESTNAME} APPEND PROPERTY LABELS "converter;afqmc")
7171
endif()
7272
endfunction()

‎tests/pw2qmcpack/CMakeLists.txt‎

Lines changed: 28 additions & 28 deletions
Original file line numberDiff line numberDiff line change
@@ -35,7 +35,7 @@ else()
3535
QE_TEST_NAME)
3636

3737
#MESSAGE("${QE_TEST_NAME}")
38-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
38+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
3939

4040
# These values are slightly different from those in tests/systems
4141
# because the h5 is generated in different ways.
@@ -57,10 +57,10 @@ else()
5757
)
5858

5959
if(${THIS_TEST_NAME})
60-
set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
60+
set_tests_properties(${THIS_TEST_NAME}-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
6161
endif()
6262

63-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
63+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
6464

6565
# These values are slightly different from those in tests/systems
6666
# because the h5 is generated in different ways.
@@ -80,7 +80,7 @@ else()
8080
LIH_X_SCALARS # VMC
8181
)
8282

83-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
83+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
8484

8585
run_qe_test(
8686
qe-LiH-unpolarized
@@ -94,7 +94,7 @@ else()
9494
LiH
9595
QE_TEST_NAME)
9696

97-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
97+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
9898

9999
qmc_run_and_check(
100100
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
@@ -108,9 +108,9 @@ else()
108108
LIH_GAMMA_SCALARS # VMC
109109
)
110110

111-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
111+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
112112

113-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
113+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
114114

115115
qmc_run_and_check(
116116
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj
@@ -124,7 +124,7 @@ else()
124124
LIH_X_SCALARS # VMC
125125
)
126126

127-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
127+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
128128

129129
# test case for no wf_collect
130130
run_qe_test(
@@ -139,7 +139,7 @@ else()
139139
LiH
140140
QE_TEST_NAME)
141141

142-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
142+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
143143

144144
qmc_run_and_check(
145145
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
@@ -153,9 +153,9 @@ else()
153153
LIH_GAMMA_SCALARS # VMC
154154
)
155155

156-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
156+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
157157

158-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
158+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
159159

160160
qmc_run_and_check(
161161
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj
@@ -169,7 +169,7 @@ else()
169169
LIH_X_SCALARS # VMC
170170
)
171171

172-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
172+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
173173

174174
run_qe_test(
175175
qe-LiH-unpolarized-no-collect
@@ -183,7 +183,7 @@ else()
183183
LiH
184184
QE_TEST_NAME)
185185

186-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
186+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
187187

188188
qmc_run_and_check(
189189
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
@@ -197,9 +197,9 @@ else()
197197
LIH_GAMMA_SCALARS # VMC
198198
)
199199

200-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
200+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
201201

202-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
202+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
203203

204204
qmc_run_and_check(
205205
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj
@@ -213,7 +213,7 @@ else()
213213
LIH_X_SCALARS # VMC
214214
)
215215

216-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
216+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
217217

218218
# test case for spin polarized case
219219
run_qe_test(
@@ -228,7 +228,7 @@ else()
228228
LiH
229229
QE_TEST_NAME)
230230

231-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
231+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
232232

233233
qmc_run_and_check(
234234
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
@@ -242,9 +242,9 @@ else()
242242
LIH_GAMMA_SCALARS # VMC
243243
)
244244

245-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
245+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
246246

247-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
247+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
248248

249249
qmc_run_and_check(
250250
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj
@@ -258,7 +258,7 @@ else()
258258
LIH_X_SCALARS # VMC
259259
)
260260

261-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
261+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
262262

263263
# test case for no wf_collect
264264
run_qe_test(
@@ -273,7 +273,7 @@ else()
273273
LiH
274274
QE_TEST_NAME)
275275

276-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
276+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 LiH LiH-gamma.pwscf.h5 LAST_TEST_NAME)
277277

278278
qmc_run_and_check(
279279
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj
@@ -287,9 +287,9 @@ else()
287287
LIH_GAMMA_SCALARS # VMC
288288
)
289289

290-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
290+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-gamma-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
291291

292-
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
292+
softlink_h5(${QE_TEST_NAME} LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 LiH LiH-x.pwscf.h5 LAST_TEST_NAME)
293293

294294
qmc_run_and_check(
295295
${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj
@@ -303,7 +303,7 @@ else()
303303
LIH_X_SCALARS # VMC
304304
)
305305

306-
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
306+
set_tests_properties(${QE_TEST_NAME}-LiH_solid_1x1x1_pp-x-vmc_hf_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
307307

308308
# test case for O atom
309309
# from a long run
@@ -333,7 +333,7 @@ else()
333333
atomO
334334
QE_TEST_NAME)
335335

336-
softlink_h5(${QE_TEST_NAME} atomO_pp-vmc_sdj-1-16 atomO atomO.pwscf.h5 LAST_TEST_NAME)
336+
softlink_h5(${QE_TEST_NAME} atomO_pp-vmc_sdj-r1-t16 atomO atomO.pwscf.h5 LAST_TEST_NAME)
337337

338338
qmc_run_and_check(
339339
${QE_TEST_NAME}-atomO_pp-vmc_sdj
@@ -347,13 +347,13 @@ else()
347347
O_ATOM_SCALARS # VMC
348348
)
349349

350-
set_tests_properties(${QE_TEST_NAME}-atomO_pp-vmc_sdj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
350+
set_tests_properties(${QE_TEST_NAME}-atomO_pp-vmc_sdj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
351351

352352
# pw2casino Kinetic 11.64963538
353353
# measured Kinetic 11.64798 +/- 0.00017
354354
list(APPEND O_ATOM_NOJ_SCALARS "kinetic" "11.64798 0.1")
355355

356-
softlink_h5(${QE_TEST_NAME} atomO_pp-vmc_noj-1-16 atomO atomO.pwscf.h5 LAST_TEST_NAME)
356+
softlink_h5(${QE_TEST_NAME} atomO_pp-vmc_noj-r1-t16 atomO atomO.pwscf.h5 LAST_TEST_NAME)
357357

358358
qmc_run_and_check(
359359
${QE_TEST_NAME}-atomO_pp-vmc_noj
@@ -367,6 +367,6 @@ else()
367367
O_ATOM_NOJ_SCALARS # VMC
368368
)
369369

370-
set_tests_properties(${QE_TEST_NAME}-atomO_pp-vmc_noj-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
370+
set_tests_properties(${QE_TEST_NAME}-atomO_pp-vmc_noj-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
371371

372372
endif()

‎tests/rmg/CMakeLists.txt‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -29,7 +29,7 @@ else()
2929
# workdir is CMAKE_CURRENT_BINARY_DIR/RMG_TEST_NAME
3030
message("${RMG_TEST_NAME}")
3131

32-
softlink_rmg_input(${RMG_TEST_NAME} 1-16 rmg-${RMG_SYSTEM} LAST_TEST_NAME)
32+
softlink_rmg_input(${RMG_TEST_NAME} r1-t16 rmg-${RMG_SYSTEM} LAST_TEST_NAME)
3333
# TODO: do larger run to get better reference?
3434
# ref values: adjusted for 1.6E4 samples
3535
# TotalSamples = 120000000 +/- 0
@@ -61,8 +61,8 @@ else()
6161
DIAMOND2_GAMMA_SCALARS # VMC
6262
)
6363

64-
if(TEST ${THIS_TEST_NAME}-1-16)
65-
set_tests_properties(${THIS_TEST_NAME}-1-16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
64+
if(TEST ${THIS_TEST_NAME}-r1-t16)
65+
set_tests_properties(${THIS_TEST_NAME}-r1-t16 PROPERTIES DEPENDS ${LAST_TEST_NAME})
6666
endif()
6767

6868
endif()

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