Merge pull request #60 from robinzyb/devel

update testset for v9.1 npt_i qs

tests/test_dpdata/test_labeledsys.py

@@ -17,6 +17,7 @@
     "tests/test_dpdata/v7.1/aimd_virial_in_output",
     "tests/test_dpdata/v7.1/aimd_npt_f",
     "tests/test_dpdata/v9.1/xTBmd_npt_i",
+    "tests/test_dpdata/v9.1/npt_i",
     "tests/test_dpdata/v2022.1/aimd",
     "tests/test_dpdata/v2022.1/aimd_exit",
     "tests/test_dpdata/v2022.2/aimd_npt_i",

tests/test_dpdata/v9.1/npt_i/SbCl-1.cell

@@ -0,0 +1,4 @@
+#   Step   Time [fs]       Ax [Angstrom]       Ay [Angstrom]       Az [Angstrom]       Bx [Angstrom]       By [Angstrom]       Bz [Angstrom]       Cx [Angstrom]       Cy [Angstrom]       Cz [Angstrom]      Volume [Angstrom^3]
+       0       0.000       20.9350000000        0.0000000000        0.0000000000        0.0000000000       20.9350000000        0.0000000000        0.0000000000        0.0000000000       20.9350000000          9175.2709003750
+       1       1.000       20.9339666373        0.0000000000        0.0000000000        0.0000000000       20.9339666373        0.0000000000        0.0000000000        0.0000000000       20.9339666373          9173.9122787564
+       2       2.000       20.9329475629        0.0000000000        0.0000000000        0.0000000000       20.9329475629        0.0000000000        0.0000000000        0.0000000000       20.9329475629          9172.5725741108

tests/test_dpdata/v9.1/npt_i/SbCl-1.ener

@@ -0,0 +1,4 @@
+#     Step Nr.          Time[fs]        Kin.[a.u.]          Temp[K]            Pot.[a.u.]        Cons Qty[a.u.]        UsedTime[s]
+         0            0.000000         0.350091436       550.000000000     -1573.574394704     -1573.221480191         0.000000000
+         1            1.000000         0.349650298       549.306964259     -1573.574443174     -1573.221480661       197.803232962
+         2            2.000000         0.349238984       548.660782133     -1573.574521105     -1573.221481561        11.062143724

tests/test_dpdata/v9.1/npt_i/cp2k.sh

@@ -0,0 +1,11 @@
+#!/bin/bash
+#SBATCH -J jiqun
+#SBATCH -p lma
+#SBATCH -n 28
+#SBATCH -o %j.log
+#SBATCH -e %j.log
+
+
+module load cp2k/9.1
+
+srun cp2k.popt md.inp &>log

tests/test_dpdata/v9.1/npt_i/deepmd/type.raw

@@ -0,0 +1,135 @@
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+0
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+1
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2
+2

tests/test_dpdata/v9.1/npt_i/deepmd/type_map.raw

@@ -0,0 +1,3 @@
+I
+Cs
+Pb

tests/test_dpdata/v9.1/npt_i/md.inp

@@ -0,0 +1,171 @@
+#Generated by Multiwfn
+&GLOBAL
+  PROJECT SbCl
+  PRINT_LEVEL MEDIUM
+  RUN_TYPE MD
+&END GLOBAL
+
+&FORCE_EVAL
+  METHOD Quickstep
+  STRESS_TENSOR ANALYTICAL
+
+&PRINT
+ &STRESS_TENSOR ON
+    &EACH
+       MD 1
+    &END EACH
+   &END STRESS_TENSOR
+ &END PRINT
+
+
+
+&SUBSYS
+    &CELL
+     ABC  20.93500 20.93500 20.93500
+     ALPHA_BETA_GAMMA 90 90 90
+      PERIODIC XYZ
+    &END CELL
+
+    &TOPOLOGY
+      COORD_FILE_FORMAT XYZ
+      COORD_FILE_NAME inp.xyz
+    &END
+
+     &KIND Cs
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q9
+    &END KIND
+
+     &KIND Pb
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q4
+    &END KIND
+
+
+    &KIND I
+      BASIS_SET DZVP-MOLOPT-SR-GTH
+      POTENTIAL GTH-PBE-q7
+    &END KIND	
+
+
+&END SUBSYS
+
+  &DFT
+    BASIS_SET_FILE_NAME  BASIS_MOLOPT
+    POTENTIAL_FILE_NAME  POTENTIAL
+
+    &QS
+      EPS_DEFAULT 1.0E-12 #Set all EPS_xxx to values such that the energy will be correct up to this value
+      EXTRAPOLATION ASPC #Extrapolation for wavefunction during e.g. MD. ASPC is default, PS can also be used
+      EXTRAPOLATION_ORDER 3 #Order for PS or ASPC extrapolation. 3 is default
+    &END QS
+
+    &XC
+      &XC_FUNCTIONAL PBE
+      &END XC_FUNCTIONAL
+##      &VDW_POTENTIAL
+##       POTENTIAL_TYPE PAIR_POTENTIAL
+##       &PAIR_POTENTIAL
+##          PARAMETER_FILE_NAME dftd3.dat
+##          TYPE DFTD3
+##          REFERENCE_FUNCTIONAL PBE
+##        &END PAIR_POTENTIAL
+##      &END VDW_POTENTIAL
+    &END XC
+    &MGRID
+      CUTOFF  450
+      REL_CUTOFF  40
+    &END MGRID
+
+    &SCF
+      SCF_GUESS ATOMIC
+      MAX_SCF 60
+      &OT
+        PRECONDITIONER FULL_KINETIC
+        MINIMIZER DIIS
+      &END
+      EPS_SCF 1.0E-6
+      &OUTER_SCF
+        MAX_SCF 60
+        EPS_SCF 1.0E-6
+      &END
+      &PRINT
+        &RESTART
+           &EACH
+             MD 0
+           &END EACH
+        &END
+      &END
+    &END SCF
+
+  &END DFT
+&END FORCE_EVAL
+
+&MOTION
+#  &FREE_ENERGY
+#    &METADYN
+#      USE_PLUMED .TRUE.
+#      PLUMED_INPUT_FILE ./coordination.in
+#    &END METADYN
+#  &END FREE_ENERGY
+  &MD
+    ENSEMBLE NPT_I
+    STEPS 2 #Number of steps to run
+    TIMESTEP 1.0 #Step size in fs. Decrease it properly for high temperature simulation
+    TEMPERATURE 550
+
+    &BAROSTAT
+	 PRESSURE 1.
+	 TIMECON 1000
+	 &END BAROSTAT
+
+    &THERMOSTAT
+      TYPE NOSE
+      &NOSE
+	  LENGTH 4
+      YOSHIDA 3
+      MTS 2
+      TIMECON [wavenumber_t] 500
+      &END NOSE
+    &END THERMOSTAT
+
+    &PRINT
+      &PROGRAM_RUN_INFO
+        &EACH
+          MD     1 #Output frequency of MD information, 0 means never
+        &END EACH
+      &END PROGRAM_RUN_INFO
+    &END PRINT
+  &END MD
+
+  &PRINT
+    &CELL
+        &EACH
+          MD 1
+        &END EACH
+    &END CELL
+    &TRAJECTORY
+      &EACH
+        MD   1 #Output frequency of coordinates, 0 means never
+      &END EACH
+    &END TRAJECTORY
+    &VELOCITIES
+      &EACH
+        MD     1 #Output frequency of velocities, 0 means never
+      &END EACH
+    &END VELOCITIES
+    &FORCES
+      &EACH
+        MD     1 #Output frequency of forces, 0 means never
+      &END EACH
+    &END FORCES
+    &RESTART
+      BACKUP_COPIES 0 #Maximum number of backing up restart file, 0 means never
+      &EACH
+        MD  1 #Frequency of updating last restart file, 0 means never
+      &END EACH
+    &END RESTART
+    &RESTART_HISTORY OFF 
+    &END RESTART_HISTORY
+  &END PRINT
+&END MOTION