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1 change: 1 addition & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -29,3 +29,4 @@ toolchain/abacus_env.sh
.trae
.codex
compile_commands.json
tests/integrate/general_info.local
4 changes: 2 additions & 2 deletions docs/CONTRIBUTING.md
Original file line number Diff line number Diff line change
Expand Up @@ -396,7 +396,7 @@ The integrate test is a test suite for testing the whole ABACUS package. The exa
- For PW calculations, should set `pw_seed 1` in INPUT file to ensure the reproducibility of the test.
3. Generate the reference results for the new test.
- Run the new test with GNU compiler and 4 MPI processes 2 OpenMP threads. The command is `OMP_NUM_THREADS=2 mpirun -np 4 abacus > log.txt`.
- Execute tests/integrate/tools/catch_properties.sh script to generate the reference results. At the new test directory, run `bash ../tools/catch_properties.sh result.ref`.
- Execute tests/integrate/validation_tools/catch_properties.sh script to generate the reference results. At the new test directory, run `bash ../../integrate/validation_tools/catch_properties.sh result.ref`.
A `result.ref` file may be like:
```text
etotref -3439.007931317310
Expand All @@ -410,7 +410,7 @@ The integrate test is a test suite for testing the whole ABACUS package. The exa
if ! test -z "$has_band" && [ $has_band == 1 ]; then # if band is outputed, then check if the band is correct
bandref=refBANDS_1.dat # this file should be prepared in new test directory
bandcal=OUT.autotest/BANDS_1.dat # this file is generated by each run of test
python3 ../tools/CompareFile.py $bandref $bandcal 8 # compare the new band file with the reference file
python3 ../../integrate/validation_tools/CompareFile.py $bandref $bandcal 8 # compare the new band file with the reference file
echo "CompareBand_pass $?" >>$1 # record the comparison result, $? is the return value of last command
fi
```
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6 changes: 3 additions & 3 deletions source/source_base/test/mathzone_add1_test.cpp
Original file line number Diff line number Diff line change
Expand Up @@ -69,7 +69,7 @@ TEST_F(MathzoneAdd1Test, Constructor)
/// first kind boundary condition: f'(0) = f'(n) = 0.0
TEST_F(MathzoneAdd1Test, CubicSplineBoundary1)
{
// data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
// data from abacus/tests/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
// data for d orbital of Si : L = 2, N = 0
psi_in[0] = 0;
psi_in[1] = -2.583946346740e-01;
Expand Down Expand Up @@ -232,7 +232,7 @@ TEST_F(MathzoneAdd1Test, expx)
/// second kind boundary condition: f''(0) = f''(n) = 0.0
TEST_F(MathzoneAdd1Test, CubicSplineBoundary2)
{
// data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
// data from abacus/tests/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
// data for 1st p orbital of Si: L = 1, N= 0
psi_in[0] = 0;
psi_in[1] = 2.023466616834e-01;
Expand Down Expand Up @@ -279,7 +279,7 @@ TEST_F(MathzoneAdd1Test, CubicSplineBoundary2)

TEST_F(MathzoneAdd1Test, UniRadialF)
{
// data from abacus/tests/integrate/tools/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
// data from abacus/tests/PP_ORB/Si_gga_8au_60Ry_2s2p1d.orb
// data for 1st p orbital of Si: L = 1, N= 0
psi_in[0] = 0;
psi_in[1] = 2.023466616834e-01;
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151 changes: 0 additions & 151 deletions tests/README

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