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lanshuyuelanshuyue
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maintain setprecision(8) for md stress output
1 parent af0d195 commit 10f8f80

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6 files changed

+20
-68
lines changed

6 files changed

+20
-68
lines changed

‎source/source_md/md_base.cpp‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -184,15 +184,15 @@ void MD_base::print_md(std::ofstream& ofs, const bool& cal_stress)
184184
<< std::endl;
185185

186186
// running_log output
187-
187+
ofs.unsetf(std::ios::fixed);
188+
ofs << std::setprecision(8);
189+
188190
if (cal_stress)
189191
{
190192
MD_func::print_stress(ofs, virial, stress);
191-
ofs << std::endl;
193+
ofs << std::endl;
192194
}
193195

194-
ofs.unsetf(std::ios::fixed);
195-
ofs << std::setprecision(8);
196196
ofs << " ------------------------------------------------------------------------------------------------"
197197
<< std::endl;
198198
ofs << " " << std::left << std::setw(20) << "Energy (Ry)" << std::left << std::setw(20) << "Potential (Ry)"

‎source/source_md/test/fire_test.cpp‎

Lines changed: 3 additions & 3 deletions
Original file line numberDiff line numberDiff line change
@@ -185,11 +185,11 @@ TEST_F(FIREtest, PrintMD)
185185
std::string output_str;
186186

187187
getline(ifs, output_str);
188-
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.2461 kbar"));
188+
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
189189
getline(ifs, output_str);
190-
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.838539 kbar"));
190+
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
191191
getline(ifs, output_str);
192-
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.08464 kbar"));
192+
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
193193
getline(ifs, output_str);
194194
getline(ifs, output_str);
195195
EXPECT_THAT(output_str,

‎source/source_md/test/langevin_test.cpp‎

Lines changed: 4 additions & 16 deletions
Original file line numberDiff line numberDiff line change
@@ -170,23 +170,11 @@ TEST_F(Langevin_test, print_md)
170170
std::ifstream ifs("running_langevin.log");
171171
std::string output_str;
172172
getline(ifs, output_str);
173-
EXPECT_THAT(
174-
output_str,
175-
testing::HasSubstr(
176-
" ELECTRONIC PART OF STRESS: 0.2461 kbar"
177-
));
173+
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
178174
getline(ifs, output_str);
179-
EXPECT_THAT(
180-
output_str,
181-
testing::HasSubstr(
182-
" IONIC (KINETIC) PART OF STRESS: 0.838539 kbar"
183-
));
184-
getline(ifs, output_str);
185-
EXPECT_THAT(
186-
output_str,
187-
testing::HasSubstr(
188-
" MD PRESSURE (ELECTRONS+IONS) : 1.08464 kbar"
189-
));
175+
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
176+
getline(ifs, output_str);
177+
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
190178
getline(ifs, output_str);
191179
getline(ifs, output_str);
192180
EXPECT_THAT(

‎source/source_md/test/msst_test.cpp‎

Lines changed: 3 additions & 15 deletions
Original file line numberDiff line numberDiff line change
@@ -226,23 +226,11 @@ TEST_F(MSST_test, print_md)
226226
std::ifstream ifs("running_msst.log");
227227
std::string output_str;
228228
getline(ifs, output_str);
229-
EXPECT_THAT(
230-
output_str,
231-
testing::HasSubstr(
232-
" ELECTRONIC PART OF STRESS: 0.2461 kbar"
233-
));
229+
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
234230
getline(ifs, output_str);
235-
EXPECT_THAT(
236-
output_str,
237-
testing::HasSubstr(
238-
" IONIC (KINETIC) PART OF STRESS: 0.830154 kbar"
239-
));
231+
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.8301538 kbar")); // result different from other MD methods
240232
getline(ifs, output_str);
241-
EXPECT_THAT(
242-
output_str,
243-
testing::HasSubstr(
244-
" MD PRESSURE (ELECTRONS+IONS) : 1.07625 kbar"
245-
));
233+
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0762537 kbar")); // result different from other MD methods
246234
getline(ifs, output_str);
247235
getline(ifs, output_str);
248236
EXPECT_THAT(

‎source/source_md/test/nhchain_test.cpp‎

Lines changed: 3 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -216,20 +216,11 @@ TEST_F(NHC_test, print_md)
216216
std::ifstream ifs("running_nhchain.log");
217217
std::string output_str;
218218
getline(ifs, output_str);
219-
EXPECT_THAT(
220-
output_str,
221-
testing::HasSubstr(
222-
" ELECTRONIC PART OF STRESS: 0.2461 kbar"));
219+
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
223220
getline(ifs, output_str);
224-
EXPECT_THAT(
225-
output_str,
226-
testing::HasSubstr(
227-
" IONIC (KINETIC) PART OF STRESS: 0.838539 kbar"));
221+
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
228222
getline(ifs, output_str);
229-
EXPECT_THAT(
230-
output_str,
231-
testing::HasSubstr(
232-
" MD PRESSURE (ELECTRONS+IONS) : 1.08464 kbar"));
223+
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
233224
getline(ifs, output_str);
234225
getline(ifs, output_str);
235226
EXPECT_THAT(

‎source/source_md/test/verlet_test.cpp‎

Lines changed: 3 additions & 18 deletions
Original file line numberDiff line numberDiff line change
@@ -311,26 +311,11 @@ TEST_F(Verlet_test, print_md)
311311
std::ifstream ifs("running_verlet.log");
312312
std::string output_str;
313313
getline(ifs, output_str);
314-
EXPECT_THAT(
315-
output_str,
316-
testing::HasSubstr(
317-
" ELECTRONIC PART OF STRESS: 0.2461 kbar"
318-
)
319-
);
314+
EXPECT_THAT(output_str, testing::HasSubstr(" ELECTRONIC PART OF STRESS: 0.24609992 kbar"));
320315
getline(ifs, output_str);
321-
EXPECT_THAT(
322-
output_str,
323-
testing::HasSubstr(
324-
" IONIC (KINETIC) PART OF STRESS: 0.838539 kbar"
325-
)
326-
);
316+
EXPECT_THAT(output_str, testing::HasSubstr(" IONIC (KINETIC) PART OF STRESS: 0.83853919 kbar"));
327317
getline(ifs, output_str);
328-
EXPECT_THAT(
329-
output_str,
330-
testing::HasSubstr(
331-
" MD PRESSURE (ELECTRONS+IONS) : 1.08464 kbar"
332-
)
333-
);
318+
EXPECT_THAT(output_str, testing::HasSubstr(" MD PRESSURE (ELECTRONS+IONS) : 1.0846391 kbar"));
334319
getline(ifs, output_str);
335320
getline(ifs, output_str);
336321
EXPECT_THAT(

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