From 862ee97bc56c278d377f3b371b5bbfb62d492001 Mon Sep 17 00:00:00 2001
From: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com>
Date: Tue, 28 Mar 2023 07:31:04 +0000
Subject: [PATCH 1/2] update
 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml.

Signed-off-by: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com>
---
 .../iter/machines_dpdispatcher.yaml                    | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml
index 18e1d9f..a3d06df 100644
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/machines_dpdispatcher.yaml
@@ -17,7 +17,7 @@ scf_machine:
     remote_profile:
       email: {your-bohrium-email}
       password: {your-bohrium-password}
-      program_id: 11035 
+      program_id: 11622
       input_data:
         log_file: log.scf 
         err_file: err.scf
@@ -27,7 +27,7 @@ scf_machine:
         disk_size: 100
         scass_type: c16_m32_cpu
         platform: ali
-        image_name: registry.dp.tech/dptech/prod-415/abacus-workshop:v1.2 
+        image_name: registry.dp.tech/dptech/abacus:3.1.4-toolkit 
         on_demand: 0
 train_machine: 
   dispatcher: dpdispatcher 
@@ -38,7 +38,7 @@ train_machine:
     remote_profile:
       email: {your-bohrium-email}
       password: {your-bohrium-password}
-      program_id: 11035 
+      program_id: 11622
       input_data:
         log_file: log.train 
         err_file: err.train
@@ -48,14 +48,14 @@ train_machine:
         disk_size: 100
         scass_type: c16_m32_cpu
         platform: ali
-        image_name: registry.dp.tech/dptech/prod-415/abacus-workshop:v1.2 
+        image_name: registry.dp.tech/dptech/abacus:3.1.4-toolkit
         on_demand: 0
   dpdispatcher_resources:
     number_node: 1
     cpu_per_node: 8
     group_size: 1
     source_list: [~/.bashrc]
-  python: "/root/miniconda3/bin/python3" # use python in path
+  python: "/opt/miniconda3/bin/python3" # use python in path
   # resources are no longer needed, and the task will use gpu automatically if there is one
 
 # other settings (these are default, can be omitted)
-- 
Gitee


From 4e055d591fcbe58d47c77be1a92997e0ab0ccf5c Mon Sep 17 00:00:00 2001
From: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com>
Date: Tue, 28 Mar 2023 07:31:44 +0000
Subject: [PATCH 2/2] update
 ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml.

Signed-off-by: ouqi0711 <11346047+ouqi0711@user.noreply.gitee.com>
---
 .../water_single_lda2pbe_abacus/iter/scf_abacus.yaml          | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml
index e046ea7..6cd519e 100644
--- a/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml
+++ b/ABACUS-DeePKS/water_single_lda2pbe_abacus/iter/scf_abacus.yaml
@@ -17,7 +17,7 @@ scf_abacus:
   coord_type: "Cartesian"
   #cmd args
   run_cmd : "mpirun"
-  abacus_path: "/root/abacus-develop/build/abacus"
+  abacus_path: "abacus"
 init_scf_abacus:
   orb_files: ["O_gga_6au_60Ry_2s2p1d.orb", "H_gga_6au_60Ry_2s1p.orb"]
   pp_files: ["O_ONCV_PBE-1.0.upf", "H_ONCV_PBE-1.0.upf"]
@@ -35,4 +35,4 @@ init_scf_abacus:
   coord_type: "Cartesian"
   #cmd args
   run_cmd : "mpirun"
-  abacus_path: "/root/abacus-develop/build/abacus"
+  abacus_path: "abacus"
-- 
Gitee