Merge branch 'develop' into 03

Author: mohanchen

.github/workflows/test.yml

@@ -97,19 +97,26 @@ jobs:
         run: |
           ctest --test-dir build -V --timeout 1700 -R MODULE_MD
           
-      - name: source_psi Unittests
+      - name: Module_Psi Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -R source_psi
+          ctest --test-dir build -V --timeout 1700 -R MODULE_PSI
           
       - name: Module_RI Unittests
         env:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
           ctest --test-dir build -V --timeout 1700 -R MODULE_RI
+      
+      - name: Module_Estate Unittests
+        env:
+          GTEST_COLOR: 'yes'
+          OMP_NUM_THREADS: '2'
+        run: |
+          ctest --test-dir build -V --timeout 1700 -R MODULE_ESTATE
           
       - name: 01_PW Test
         env:
@@ -186,4 +193,4 @@ jobs:
           GTEST_COLOR: 'yes'
           OMP_NUM_THREADS: '2'
         run: |
-          ctest --test-dir build -V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|source_psi|MODULE_RI'
+          ctest --test-dir build -V --timeout 1700 -E 'integrate_test|01_PW|02_NAO_Gamma|03_NAO_multik|04_FF|05_rtTDDFT|06_SDFT|07_OFDFT|08_EXX|09_DeePKS|10_others|11_PW_GPU|12_NAO_Gamma_GPU|13_NAO_multik_GPU|15_rtTDDFT_GPU|16_SDFT_GPU|MODULE_BASE|MODULE_IO|MODULE_HSOLVER|MODULE_CELL|MODULE_MD|MODULE_PSI|MODULE_ESTATE|MODULE_RI'

interfaces/ASE_interface/README

@@ -0,0 +1 @@
+This is ASE interface with ABACUS

interfaces/Candela_interface/README

@@ -0,0 +1 @@
+This is Candela interface with ABACUS

interfaces/HefeiNAMD_interface/README

@@ -0,0 +1 @@
+This is Hefei-NAMD interface with ABACUS

interfaces/PYATB_interface/README

@@ -0,0 +1 @@
+This is PYATB interface with ABACUS

interfaces/README

@@ -0,0 +1,38 @@
+# Interfaces for ABACUS
+
+This directory contains interface modules and utilities that enable seamless 
+integration between ABACUS (Atomic-orbital Based Ab-initio Computation at UStc) 
+and other scientific software packages.
+
+## Overview
+
+ABACUS is a powerful electronic structure calculation package for ab-initio 
+simulations. The interfaces here are designed to:
+- Facilitate data exchange (input/output files, calculation results) between 
+  ABACUS and external software
+- Enable interoperability for multi-step workflows (e.g., structure 
+  preprocessing -> ABACUS calculation -> post-analysis)
+- Standardize integration methods to ensure reproducibility and ease of use
+
+## Usage Guidelines
+
+- For each software interface, refer to the dedicated README file in the 
+  corresponding subdirectory (e.g., ASE_interface/README) for detailed usage 
+  instructions.
+- All interfaces follow consistent input/output standards to minimize workflow 
+  disruption.
+- Before using an interface, ensure you have the required dependencies installed 
+  (listed in each subdirectory's requirements.txt).
+
+## Contributing
+
+Contributions to expand or improve ABACUS interfaces are welcome:
+- Follow the ABACUS coding style and documentation standards
+- Add unit tests for new interface modules
+- Update this README and the supported software table when adding new interfaces
+- Submit pull requests with clear descriptions of the integration functionality
+
+## Contact
+
+For questions or issues related to these interfaces, please contact the ABACUS 
+development team at: https://github.com/deepmodeling/abacus-develop/issues 

source/source_estate/test/CMakeLists.txt

@@ -12,44 +12,44 @@ if (ENABLE_MPI)
 install(DIRECTORY support DESTINATION ${CMAKE_CURRENT_BINARY_DIR})
 
 AddTest(
-  TARGET Elecstate_Op_UTs
+  TARGET MODULE_ESTATE_Elecstate_Op_UTs
   LIBS parameter  ${math_libs} psi base device
   SOURCES ../kernels/test/elecstate_op_test.cpp
 )
 
 AddTest(
-  TARGET elecstate_occupy
+  TARGET MODULE_ESTATE_elecstate_occupy
   LIBS parameter  ${math_libs} base device
   SOURCES elecstate_occupy_test.cpp ../occupy.cpp
 )
 
 AddTest(
-  TARGET elecstate_magnetism
+  TARGET MODULE_ESTATE_elecstate_magnetism
   LIBS parameter  ${math_libs} base device
   SOURCES elecstate_magnetism_test.cpp ../magnetism.cpp
 )
 
 AddTest(
-  TARGET elecstate_fp_energy
+  TARGET MODULE_ESTATE_elecstate_fp_energy
   LIBS parameter  ${math_libs} base device
   SOURCES elecstate_fp_energy_test.cpp ../fp_energy.cpp
 )
 
 AddTest(
-  TARGET elecstate_print
+  TARGET MODULE_ESTATE_elecstate_print
   LIBS parameter  ${math_libs} base device 
   SOURCES elecstate_print_test.cpp ../elecstate_print.cpp ../occupy.cpp
 )
 
 AddTest(
-  TARGET elecstate_base
+  TARGET MODULE_ESTATE_elecstate_base
   LIBS parameter  ${math_libs} base device 
   SOURCES elecstate_base_test.cpp ../elecstate.cpp  ../elecstate_tools.cpp ../occupy.cpp ../../source_psi/psi.cpp
   ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp
 )
 
 AddTest(
-  TARGET elecstate_pw
+  TARGET MODULE_ESTATE_elecstate_pw
   LIBS parameter  ${math_libs} planewave_serial base device
   SOURCES elecstate_pw_test.cpp
     ../elecstate_pw.cpp
@@ -62,31 +62,31 @@ AddTest(
 )
 
 AddTest(
-  TARGET elecstate_energy
+  TARGET MODULE_ESTATE_elecstate_energy
   LIBS parameter  ${math_libs} base device 
   SOURCES elecstate_energy_test.cpp ../elecstate_energy.cpp ../fp_energy.cpp
 )
 
 AddTest(
-  TARGET potentials_base
+  TARGET MODULE_ESTATE_potentials_base
   SOURCES potentials_base_test.cpp
 )
 
 AddTest(
-  TARGET potentials_new
+  TARGET MODULE_ESTATE_potentials_new
   LIBS parameter  ${math_libs} base device planewave_serial
   SOURCES potential_new_test.cpp ../module_pot/potential_new.cpp
 )
 
 AddTest(
-  TARGET charge_test
+  TARGET MODULE_ESTATE_charge_test
   LIBS parameter  ${math_libs} planewave_serial base device cell_info 
   SOURCES charge_test.cpp ../module_charge/charge.cpp
     ../../source_io/module_output/output.cpp
 )
 
 AddTest(
-  TARGET charge_mixing
+  TARGET MODULE_ESTATE_charge_mixing
   LIBS parameter   base ${math_libs}  psi  device planewave_serial cell_info 
   SOURCES charge_mixing_test.cpp  
   ../module_charge/charge_mixing.cpp ../module_charge/charge_mixing_dmr.cpp ../module_charge/charge_mixing_residual.cpp
@@ -95,7 +95,7 @@ AddTest(
 )
 
 AddTest(
-  TARGET charge_extra
+  TARGET MODULE_ESTATE_charge_extra
   LIBS parameter  ${math_libs} base device cell_info 
   SOURCES charge_extra_test.cpp ../module_charge/charge_extra.cpp ../../source_io/module_output/read_cube.cpp ../../source_io/module_output/write_cube.cpp
   ../../source_io/module_output/output.cpp ../../source_base/module_fft/fft_bundle.cpp ../../source_base/module_fft/fft_cpu.cpp

source/source_estate/test_mpi/CMakeLists.txt

@@ -7,12 +7,12 @@ remove_definitions(-D__MLALGO)
 remove_definitions(-D_OPENMP)
 
 AddTest(
-  TARGET charge_mpi_test
+  TARGET MODULE_ESTATE_charge_mpi_test
   LIBS parameter ${math_libs} psi base device planewave 
   SOURCES charge_mpi_test.cpp ../module_charge/charge_mpi.cpp
 )
 
-add_test(NAME charge_mpi_test_4np
-      COMMAND mpirun -np 4 ./charge_mpi_test;
+add_test(NAME MODULE_ESTATE_charge_mpi_test_4np
+      COMMAND mpirun -np 4 ./MODULE_ESTATE_charge_mpi_test;
       WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
 )

source/source_psi/test/CMakeLists.txt

@@ -1,5 +1,5 @@
 AddTest(
-    TARGET source_psi_Unittests
+    TARGET MODULE_PSI_Unittests
     LIBS parameter ${math_libs} base device 
     SOURCES 
         psi_test.cpp
@@ -8,7 +8,7 @@ AddTest(
 
 if(ENABLE_LCAO)
 AddTest(
-    TARGET source_psi_initializer_unit_test
+    TARGET MODULE_PSI_initializer_unit_test
     LIBS parameter ${math_libs} base device psi psi_initializer planewave 
     SOURCES
         psi_initializer_unit_test.cpp