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QianruipkuQianruipku
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Merge branch 'develop' of https://github.com/deepmodeling/abacus-develop into hotfix
2 parents 9ca9cb8 + 3d0de86 commit 52f0eb4

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‎Dockerfile.intel‎

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@@ -44,6 +44,9 @@ RUN source /opt/intel/oneapi/setvars.sh && \
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ln -s /usr/local/include/elpa_openmp-$ELPA_VER/elpa /usr/local/include/ && \
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cd /tmp && rm -rf elpa-$ELPA_VER
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RUN cd /tmp && git clone https://github.com/Tencent/rapidjson.git && cp -r rapidjson/include/rapidjson /usr/include/ \
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&& rm -rf rapidjson
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RUN wget https://download.pytorch.org/libtorch/cpu/libtorch-cxx11-abi-shared-with-deps-2.0.0%2Bcpu.zip \
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--no-check-certificate --quiet -O libtorch.zip && \
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unzip -q libtorch.zip -d /opt && rm libtorch.zip

‎docs/index.rst‎

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ABACUS Documentation
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=================================================
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10-
ABACUS (**A**tomic-orbital **B**ased **A**b-initio **C**omputation at **US**tc) is
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ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) is
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an open-source computer code package based on density functional
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theory (DFT). The package utilizes both plane wave and numerical
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atomic basis sets with the usage of pseudopotentials

‎source/module_relax/relax_driver.cpp‎

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++istep;
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}
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if (PARAM.inp.relax_nmax == 0)
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{
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std::cout << "-----------------------------------------------" << std::endl;
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std::cout << " relax_nmax = 0, DRY RUN TEST SUCCEEDS :)" << std::endl;
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std::cout << "-----------------------------------------------" << std::endl;
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}
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if (PARAM.inp.out_level == "i")
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{
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std::cout << " ION DYNAMICS FINISHED :)" << std::endl;

‎tests/integrate/707_LJ_dry_run/INPUT‎

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INPUT_PARAMETERS
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#Parameters (General)
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suffix autotest
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calculation relax
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#Parameters (esolver)
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esolver_type lj
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lj_rule 1
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lj_rcut 8.5 8 8.4
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lj_epsilon 0.01 0.02
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lj_sigma 3.4 3.5
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#Parameters (relax)
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relax_new 1
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relax_nmax 0

‎tests/integrate/707_LJ_dry_run/STRU‎

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ATOMIC_SPECIES
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Na 22.99
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Cl 35.45
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LATTICE_CONSTANT
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1.889727000000
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LATTICE_VECTORS
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15.000000000000 0.000000000000 0.000000000000
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0.000000000000 15.000000000000 0.000000000000
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0.000000000000 0.000000000000 15.000000000000
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ATOMIC_POSITIONS
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Direct
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Na
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0
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32
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0.100000000000 0.000000000000 0.000000000000
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0.000000000000 0.000000000000 0.500000000000
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0.000000000000 0.500000000000 0.000000000000
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0.000000000000 0.500000000000 0.500000000000
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0.500000000000 0.000000000000 0.000000000000
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0.500000000000 0.000000000000 0.500000000000
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0.500000000000 0.500000000000 0.000000000000
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0.500000000000 0.500000000000 0.500000000000
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0.250000000000 0.250000000000 0.000000000000
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0.250000000000 0.250000000000 0.500000000000
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0.250000000000 0.750000000000 0.000000000000
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0.250000000000 0.750000000000 0.500000000000
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0.750000000000 0.250000000000 0.000000000000
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0.750000000000 0.250000000000 0.500000000000
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0.750000000000 0.750000000000 0.000000000000
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0.750000000000 0.750000000000 0.500000000000
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0.250000000000 0.000000000000 0.250000000000
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0.250000000000 0.000000000000 0.750000000000
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0.250000000000 0.500000000000 0.250000000000
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0.250000000000 0.500000000000 0.750000000000
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0.750000000000 0.000000000000 0.250000000000
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0.750000000000 0.000000000000 0.750000000000
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0.750000000000 0.500000000000 0.250000000000
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0.750000000000 0.500000000000 0.750000000000
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0.000000000000 0.250000000000 0.250000000000
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0.000000000000 0.250000000000 0.750000000000
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0.000000000000 0.750000000000 0.250000000000
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0.000000000000 0.750000000000 0.750000000000
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0.500000000000 0.250000000000 0.250000000000
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0.500000000000 0.250000000000 0.750000000000
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0.500000000000 0.750000000000 0.250000000000
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0.500000000000 0.750000000000 0.750000000000
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Cl
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0
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32
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0.250000000000 0.000000000000 0.000000000000
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0.250000000000 0.000000000000 0.500000000000
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0.250000000000 0.500000000000 0.000000000000
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0.250000000000 0.500000000000 0.500000000000
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0.750000000000 0.000000000000 0.000000000000
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0.750000000000 0.000000000000 0.500000000000
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0.750000000000 0.500000000000 0.000000000000
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0.750000000000 0.500000000000 0.500000000000
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0.000000000000 0.000000000000 0.250000000000
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0.000000000000 0.000000000000 0.750000000000
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0.000000000000 0.500000000000 0.250000000000
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0.000000000000 0.500000000000 0.750000000000
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0.500000000000 0.000000000000 0.250000000000
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0.500000000000 0.000000000000 0.750000000000
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0.500000000000 0.500000000000 0.250000000000
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0.500000000000 0.500000000000 0.750000000000
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0.000000000000 0.250000000000 0.000000000000
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0.000000000000 0.250000000000 0.500000000000
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0.000000000000 0.750000000000 0.000000000000
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0.000000000000 0.750000000000 0.500000000000
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0.500000000000 0.250000000000 0.000000000000
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0.500000000000 0.250000000000 0.500000000000
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0.500000000000 0.750000000000 0.000000000000
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0.500000000000 0.750000000000 0.500000000000
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0.250000000000 0.250000000000 0.250000000000
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0.250000000000 0.250000000000 0.750000000000
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0.250000000000 0.750000000000 0.250000000000
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0.250000000000 0.750000000000 0.750000000000
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0.750000000000 0.250000000000 0.250000000000
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0.750000000000 0.250000000000 0.750000000000
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0.750000000000 0.750000000000 0.250000000000
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0.750000000000 0.750000000000 0.750000000000

‎tests/integrate/707_LJ_dry_run/jd‎

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This test for dry fun

‎tests/integrate/707_LJ_dry_run/result.ref‎

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etotref 0
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etotperatomref 0.0000000000
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totaltimeref 0.00

‎tests/integrate/CASES_CPU.txt‎

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704_LJ_CR_multi_ele
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705_LJ_single_rule2
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706_LJ_RE_stop
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707_LJ_dry_run
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801_PW_LT_sc
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802_PW_LT_fcc
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803_PW_LT_bcc

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