Merge branch 'develop' of github.com:deepmodeling/abacus-develop into HSolver

Author: dyzheng

.github/workflows/cuda.yml

@@ -46,16 +46,27 @@ jobs:
           cmake --install build
           cmake -B build -DBUILD_TESTING=ON
           cmake --build build -j4 --target hsolver_diago
-      - name: Test
+      - name: Test e2e
         run: |
           export LD_LIBRARY_PATH=${LD_LIBRARY_PATH}:/usr/local/cuda/lib64
           cd tests/integrate
           echo "ks_solver cusolver" >> ./270_NO_MD_2O/INPUT
-          ./Autotest.sh -r 270_NO_MD_2O
-          cd ../../source/src_pdiag/test/
+          ./Autotest.sh -r 270_NO_MD_2O 
+      - name: Test UT
+        run: |
+          cd source/src_pdiag/test/
           cp ../../../build/source/src_pdiag/test/hsolver_diago .
           ./hsolver_diago
           bash diago_parallel_test.sh
+      - name: Test performance
+        run: |
+          cd examples/performance
+          ls -d P1*lcao* > allcase
+          sed -i '/ks_solver/d' P1*lcao*/INPUT
+          sed -i '$a ks_solver cusolver' P1*lcao*/INPUT 
+          bash run.sh
+          cat sumall.dat
+          
 
   stop-runner:
     name: Stop self-hosted EC2 runner

.github/workflows/image.yml

@@ -1,10 +1,10 @@
 name: Build Image
 
 on:
+  workflow_dispatch:
   push:
-    branches:
-      - develop
-
+    tags:
+      - 'v*'
 jobs:
   build_container_and_push:
     runs-on: ubuntu-latest
@@ -13,6 +13,15 @@ jobs:
       - name: Checkout
         uses: actions/checkout@v3
 
+      - name: Docker meta
+        id: meta
+        uses: docker/metadata-action@v4
+        with:
+          images: |
+            ghcr.io/${{ github.repository_owner }}
+            ${{ secrets.DP_HARBOR_REGISTRY }}/dplc
+          tags: type=semver,pattern={{version}}
+
       - name: Setup Docker Buildx
         uses: docker/setup-buildx-action@v1
 
@@ -33,10 +42,6 @@ jobs:
       - name: Build and Push Container
         uses: docker/build-push-action@v2
         with:
-          tags: |
-            ghcr.io/${{ github.repository_owner }}/abacus:latest
-            ${{ secrets.DP_HARBOR_REGISTRY }}/dplc/abacus:latest
+          tags: ${{ steps.meta.outputs.tags }}
           file: Dockerfile
-          cache-from: type=registry,ref=ghcr.io/${{ github.repository_owner }}/abacus:latest
-          cache-to: type=inline
-          push: true
+          push: ${{ github.event_name == 'push' }}

docs/input-main.md

@@ -1114,7 +1114,7 @@ This part of variables are used to control the molecular dynamics calculations.
 
 - **Type**: Double
 - **Description**: This is the time step(fs) used in md simulation .
-- **Default**: 1
+- **Default**: 1.0
 
 #### md_tfirst & md_tlast
 
@@ -1178,31 +1178,31 @@ temperature will fluctuate violently; if it is too small, the temperature will t
 
 - **Type**: Real
 - **Description**: the velocity of shock wave ($\AA$/fs) for MSST.
-- **Default**: 0
+- **Default**: 0.0
 
 #### msst_vis
 
 - **Type**: Real
 - **Description**: artificial viscosity (mass/length/time) for MSST.
-- **Default**: 0
+- **Default**: 0.0
 
 #### msst_tscale
 
 - **Type**: Real
 - **Description**: reduction in initial temperature (0~1) used to compress volume in MSST.
-- **Default**: 0
+- **Default**: 0.01
 
 #### msst_qmass
 
-- **Type**: Double
+- **Type**: Real
 - **Description**: Inertia of extended system variable. Used only when md_type is 4, you should set a number which is larger than 0. Note that Qmass of NHC is set by md_tfreq.
 - **Default**: No default
 
 #### md_damp
 
 - **Type**: Real
 - **Description**: damping parameter (fs) used to add force in Langevin method.
-- **Default**: 1
+- **Default**: 1.0
 
 ### DFT+U correction
 

source/input.cpp

@@ -1591,6 +1591,7 @@ bool Input::Read(const std::string &fn)
         while (ifs.good())
         {
             ifs >> word1;
+            if(ifs.eof() != 0) break;
             strtolower(word1, word); // convert uppercase std::string to lower case; word1 --> word
 
             if (strcmp("dftu_type", word) == 0)
@@ -2358,6 +2359,26 @@ void Input::Check(void)
             ModuleBase::WARNING_QUIT("Input::Check", "temperature of MD calculation should be set!");
         if (mdp.md_tlast < 0.0)
             mdp.md_tlast = mdp.md_tfirst;
+
+        if(mdp.md_tfreq == 0)
+        {
+            mdp.md_tfreq = 1.0/40.0/mdp.md_dt;
+        }
+        if(mdp.md_restart) 
+        {
+            init_vel = 1;
+        }
+        if(mdp.md_ensolver == "LJ" || mdp.md_ensolver == "DP" || mdp.md_type == 4)
+        {
+            cal_stress = 1;
+        }
+        if(mdp.md_type == 4)
+        {
+            if(mdp.msst_qmass <= 0)
+            {
+                ModuleBase::WARNING_QUIT("Input::Check", "msst_qmass must be greater than 0!");
+            }
+        }
         // if(mdp.md_tfirst!=mdp.md_tlast)
         // {
         //     std::ifstream file1;

source/module_cell/atom_pseudo.cpp

@@ -6,8 +6,8 @@ Atom_pseudo::Atom_pseudo()
 	pseudo_fn = "not_init";
 	mass = 0.0;
 
-	for(int is=0;is<4;is++) this->index1_soc[is] = new int[1];
-	for(int is=0;is<4;is++) this->index2_soc[is] = new int[1];
+	for(int is=0;is<4;is++) this->index1_soc[is] = nullptr;
+	for(int is=0;is<4;is++) this->index2_soc[is] = nullptr;
 
 }
 

source/module_cell/pseudo_nc.cpp

@@ -4,25 +4,25 @@ pseudo_nc::pseudo_nc()
 {
 // pseudo_h
 	els = new std::string[1];
-	lchi = new int[1];
-	oc = new double[1];
-	jjj = new double[1];
-	jchi = new double[1];
-	nn = new int[1];
+	lchi = nullptr;
+	oc = nullptr;
+	jjj = nullptr;
+	jchi = nullptr;
+	nn = nullptr;
 	has_so = false;
 	zv = 0;
 
 // pseudo local parts
-	vloc_at =  new double[1];
+	vloc_at =  nullptr;
 
 // pseudo_atom
-	r = new double[1];
-	rab = new double[1];
-	rho_at = new double[1];
-	rho_atc = new double[1];
+	r = nullptr;
+	rab = nullptr;
+	rho_at = nullptr;
+	rho_atc = nullptr;
 
 // pseudo_nc
-	lll = new int[1];
+	lll = nullptr;
 }
 
 pseudo_nc::~pseudo_nc()

source/module_cell/read_pp.cpp

@@ -12,22 +12,22 @@ using namespace std;
 Pseudopot_upf::Pseudopot_upf()
 {
 	this->els = new std::string[1];
-	this->lchi = new int[1];
-	this->oc = new double[1];
+	this->lchi = nullptr;
+	this->oc = nullptr;
 
-	this->r = new double[1];
-	this->rab = new double[1];
-	this->vloc = new double[1];
+	this->r = nullptr;
+	this->rab = nullptr;
+	this->vloc = nullptr;
 
-	this->kkbeta = new int[1];
-	this->lll = new int[1];
+	this->kkbeta = nullptr;
+	this->lll = nullptr;
 
-	this->rho_at = new double[1];
-	this->rho_atc = new double[1];
+	this->rho_at = nullptr;
+	this->rho_atc = nullptr;
 
-	this->nn = new int[1];//zhengdy-soc
-	this->jchi = new double[1];
-	this->jjj = new double[1];
+	this->nn = nullptr;//zhengdy-soc
+	this->jchi = nullptr;
+	this->jjj = nullptr;
 
 	functional_error = 0;//xiaohui add 2015-03-24
 }

source/module_cell/read_pp_blps.cpp

@@ -9,8 +9,8 @@ int Pseudopot_upf::read_pseudo_blps(std::ifstream &ifs)
     this->nbeta = 0;
     delete[] kkbeta;
     delete[] lll;
-    this->kkbeta = new int[1];
-    this->lll = new int[1];
+    this->kkbeta = nullptr;
+    this->lll = nullptr;
     this->beta.create(1, 1);
     this->dion.create(1, 1);
 

source/module_cell/read_pp_upf100.cpp

@@ -281,8 +281,8 @@ void Pseudopot_upf::read_pseudo_nl(std::ifstream &ifs)
 	{
 		delete[] kkbeta;
 		delete[] lll;
-		this->kkbeta = new int[1];
-		this->lll = new int[1];
+		this->kkbeta = nullptr;
+		this->lll = nullptr;
 		this->beta.create(1, 1);
 		this->dion.create(1, 1);
 		return;

source/module_cell/setup_nonlocal.cpp

@@ -10,7 +10,7 @@
 InfoNonlocal::InfoNonlocal()
 {
     this->Beta = new Numerical_Nonlocal[1];
-	this->nproj = new int[1];
+	this->nproj = nullptr;
     this->nprojmax = 0;
     this->rcutmax_Beta = 0.0;
 }