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Test: Add an integrate test 01_PW/103_PW_Gene_Descriptors for of_ml_gene_data
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‎tests/01_PW/103_PW_Gene_Descriptors/INPUT‎

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INPUT_PARAMETERS
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#Parameters (1.General)
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suffix autotest
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calculation scf
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nbands 3
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symmetry 1
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pseudo_dir ../../PP_ORB
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pseudo_rcut 16
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#Parameters (2.Iteration)
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ecutwfc 10
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scf_nmax 100
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dft_functional XC_GGA_X_PBE+XC_GGA_C_PBE
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#Parameters (3.Basis)
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basis_type pw
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#Parameters (4.Smearing)
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smearing_method gauss
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smearing_sigma 0.0002
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#Parameters (5.Mixing)
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mixing_type broyden
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device cpu
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#Parameters (6.Gene Data)
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of_full_pw 1
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of_full_pw_dim 1
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of_ml_gene_data 1
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of_ml_nkernel 2
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of_ml_kernel 1 1
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of_ml_kernel_scaling 1.5 1
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of_ml_chi_p 0.2
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of_ml_chi_q 0.1
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of_ml_chi_pnl 0.2 0.2
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of_ml_chi_qnl 0.1 0.1
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of_ml_chi_xi 0.8 1

‎tests/01_PW/103_PW_Gene_Descriptors/KPT‎

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K_POINTS
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0
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Gamma
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20 20 20 0 0 0

‎tests/01_PW/103_PW_Gene_Descriptors/README‎

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Tests the correctness of ML functional descriptors generated by PW KSDFT; this case supports single-rank only.

‎tests/01_PW/103_PW_Gene_Descriptors/STRU‎

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ATOMIC_SPECIES
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Al 13 al.gga.psp blps
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LATTICE_CONSTANT
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7.6513590200098225 // add lattice constant
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LATTICE_VECTORS
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0.000000000000 0.500000000000 0.500000000000
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0.500000000000 0.000000000000 0.500000000000
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0.500000000000 0.500000000000 0.000000000000
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ATOMIC_POSITIONS
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Direct
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Al
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0.0
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1
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0.000000000000 0.000000000000 0.000000000000 1 1 1

‎tests/01_PW/103_PW_Gene_Descriptors/result.ref‎

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etotref -57.04829815855825
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etotperatomref -57.0482981586
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ml_desc_mean_enhancement_npy 1.111419127928
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ml_desc_mean_gamma_npy 0.995847307666
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ml_desc_mean_gammanl_1_1_5_npy 0.077138936619
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ml_desc_mean_gammanl_1_1_npy 0.083331919287
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ml_desc_mean_nablaRhox_npy 0.003714583460
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ml_desc_mean_nablaRhoy_npy 0.003714583460
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ml_desc_mean_nablaRhoz_npy 0.003714583460
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ml_desc_mean_p_npy 0.095710030124
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ml_desc_mean_pauli_npy 0.875124481343
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ml_desc_mean_pnl_1_1_5_npy 0.230824971750
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ml_desc_mean_pnl_1_1_npy 0.224100011030
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ml_desc_mean_q_npy 0.310335060112
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ml_desc_mean_qnl_1_1_5_npy 0.598582089727
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ml_desc_mean_qnl_1_1_npy 0.660815190079
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ml_desc_mean_rho_npy 0.026789555290
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ml_desc_mean_tanh_pnl_1_1_5_npy 0.044695787317
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ml_desc_mean_tanh_pnl_1_1_npy 0.043383873620
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ml_desc_mean_tanh_qnl_1_1_5_npy 0.053898994944
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ml_desc_mean_tanh_qnl_1_1_npy 0.059951993401
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ml_desc_mean_tanhp_npy 0.018740571716
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ml_desc_mean_tanhp_nl_1_1_5_npy 0.044938608030
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ml_desc_mean_tanhp_nl_1_1_npy 0.043643966443
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ml_desc_mean_tanhq_npy 0.028985866312
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ml_desc_mean_tanhq_nl_1_1_5_npy 0.054446092813
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ml_desc_mean_tanhq_nl_1_1_npy 0.060077197039
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ml_desc_mean_tanhxi_1_1_5_npy 0.065230231297
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ml_desc_mean_tanhxi_1_1_npy 0.086762840891
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ml_desc_mean_tanhxi_nl_1_1_5_npy 0.113754807936
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ml_desc_mean_tanhxi_nl_1_1_npy 0.163063987051
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ml_desc_mean_veff_npy 0.431187756019
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ml_desc_mean_xi_1_1_5_npy 0.083625451851
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ml_desc_mean_xi_1_1_npy 0.090202449809
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pointgroupref O_h
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spacegroupref O_h
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nksibzref 256
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totaltimeref 1.46

‎tests/01_PW/CASES_CPU.txt‎

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100_PW_W90
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101_PW_MD_1O
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102_PW_MD_2O
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103_PW_Gene_Descriptors
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201_PW_UPF201_Ce_f
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202_PW_ONCV_Libxc
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204_PW_SY

‎tests/integrate/Autotest.sh‎

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@@ -9,6 +9,8 @@ nt=$OMP_NUM_THREADS # number of OpenMP threads, default is $OMP_NUM_THREADS
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threshold=0.0000001
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force_threshold=0.0001
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stress_threshold=0.001
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# descriptor mean threshold
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descriptor_threshold=0.00001
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# check accuracy
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ca=8
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# specify the test cases file
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echo "Test accuracy totenergy: $threshold eV"
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echo "Test accuracy force: $force_threshold"
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echo "Test accuracy stress: $stress_threshold"
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echo "Test accuracy descriptor mean: $descriptor_threshold"
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echo "Check accuaracy: $ca"
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echo "Test cases file: $cases_file"
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echo "Test cases regex: $case"
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force_thr=$3
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stress_thr=$4
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fatal_thr=$5
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descriptor_thr=$6
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#------------------------------------------------------
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# outfile = result.out
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fatal_case_list+=$dir'\n'
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break
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else
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if [ $(check_deviation_pass $deviation $thr) = 0 ]; then
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compare_thr=$thr
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if [[ $key == ml_desc_mean_* ]]; then
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compare_thr=$descriptor_thr
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fi
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if [ $(check_deviation_pass $deviation $compare_thr) = 0 ]; then
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if [ $key == "totalforceref" ]; then
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if [ $(check_deviation_pass $deviation $force_thr) = 0 ]; then
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echo -e "[WARNING ] "\
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TIMEFORMAT='[----------] Time elapsed: %R seconds'
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#parallel test
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time {
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run_np=$np
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if [ "$case" = "282_NO_RPA" ]; then
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mpirun -np 1 $abacus > log.txt
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else
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mpirun -np $np $abacus > log.txt
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run_np=1
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fi
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if grep -qE '^[[:space:]]*of_ml_gene_data[[:space:]]+1([[:space:]]|$)' INPUT; then
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# of_ml_gene_data supports single-rank only.
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run_np=1
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fi
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mpirun -np $run_np $abacus > log.txt
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# if ABACUS failed, print out the error message
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if [ $? -ne 0 ]; then
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my_force_threshold=$(get_threshold $threshold_file "force_threshold" $force_threshold)
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my_stress_threshold=$(get_threshold $threshold_file "stress_threshold" $stress_threshold)
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my_fatal_threshold=$(get_threshold $threshold_file "fatal_threshold" $fatal_threshold)
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check_out result.out $my_threshold $my_force_threshold $my_stress_threshold $my_fatal_threshold
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check_out result.out $my_threshold $my_force_threshold $my_stress_threshold $my_fatal_threshold $descriptor_threshold
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fi
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else
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bash -e ../../integrate/tools/catch_properties.sh result.ref

‎tests/integrate/tools/catch_properties.sh‎

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COMPARE_SCRIPT="../../integrate/tools/CompareFile.py"
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#COMPARE_SCRIPT="../../integrate/tools/compare_file.py"
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SUM_CUBE_EXE="python3 ../../integrate/tools/sum_cube.py"
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COLLECT_NPY_MEANS="../../integrate/tools/collect_npy_means.py"
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sum_file(){
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fi
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fi
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#--------------------------------------------
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# ML gene data descriptors (.npy)
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#--------------------------------------------
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descriptor_dir="OUT.autotest/MLKEDF_Descriptors"
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if [ -d "$descriptor_dir" ]; then
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python3 $COLLECT_NPY_MEANS "$descriptor_dir" >> "$1"
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fi
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#--------------------------------------------
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# implicit solvation model
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#--------------------------------------------

‎tests/integrate/tools/collect_npy_means.py‎

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#!/usr/bin/env python3
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import argparse
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import os
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import re
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import sys
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import numpy as np
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def sanitize_name(name):
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return re.sub(r"[^A-Za-z0-9_]", "_", name)
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def main():
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parser = argparse.ArgumentParser()
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parser.add_argument("descriptor_dir")
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args = parser.parse_args()
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descriptor_dir = args.descriptor_dir
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if not os.path.isdir(descriptor_dir):
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print(f"Descriptor dir not found: {descriptor_dir}", file=sys.stderr)
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return 1
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files = sorted(f for f in os.listdir(descriptor_dir) if f.endswith(".npy"))
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if not files:
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print(f"No .npy files in: {descriptor_dir}", file=sys.stderr)
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return 1
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for filename in files:
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path = os.path.join(descriptor_dir, filename)
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data = np.load(path, allow_pickle=False)
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if data.size == 0:
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mean_value = 0.0
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else:
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mean_value = float(np.mean(np.abs(data)))
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key = f"ml_desc_mean_{sanitize_name(filename)}"
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print(f"{key} {mean_value:.12f}")
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return 0
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if __name__ == "__main__":
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raise SystemExit(main())

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