Merge pull request #240 from shashikant193/master

Author: phanish-suryanarayana

ChangeLog

@@ -3,6 +3,11 @@
 -Name
 -changes
 
+--------------
+March 20, 2025
+Name: Shashikant Kumar
+Changes: (tests/mlff/)
+1. Added cyclic mlff tests in the test suite
 
 --------------
 Dec 11, 2024

tests/SPARC_testing_script.py

@@ -536,6 +536,16 @@
 SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg'])
 SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
 ##################################################################################################################
+SYSTEMS["systemname"].append('HfSe2_cyclix_mlff')
+SYSTEMS["directory"].append("./mlff/")
+SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix'])
+SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
+##################################################################################################################
+SYSTEMS["systemname"].append('WSe2_cyclix_mlff')
+SYSTEMS["directory"].append("./mlff/")
+SYSTEMS["Tags"].append(['bulk', 'gga', 'nonorth', 'mlff1', 'md_nvkg','cyclix'])
+SYSTEMS["Tols"].append([1e-5, 5e-4, 0.5]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
+##################################################################################################################
 # < Uncomment 3 lines below and fill in the details for the new systems>
 # SYSTEMS["systemname"].append('??type the system name??')
 # SYSTEMS["Tols"].append([??type the E_tol, F_tol and stress_tol separated by comma??]) # E_tol(Ha/atom), F_tol(Ha/Bohr), stress_tol(%)
@@ -2693,7 +2703,7 @@ def WriteReport(data_info, systems, isparallel, ifVHQ, isorient):
   ################### Printing #############################################################
 	f_report = open("Report.txt",'w')
 	f_report.write("*************************************************************************** \n")
-	f_report.write("*                   TEST REPORT (Version 19 August 2024)                    *\n*                      Date:  "+date_time+"                        * \n")
+	f_report.write("*                   TEST REPORT (Version 20 March 2025)                    *\n*                      Date:  "+date_time+"                        * \n")
 	f_report.write("*************************************************************************** \n")
 	f_report.write("Tests Passed: "+str(passtests)+"/"+str(passtests+failtests)+"\n")
 	f_report.write("Tests Failed: "+str(failtests)+"/"+str(passtests+failtests)+"\n")

tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.inpt

@@ -0,0 +1,39 @@
+# nprocs: 24
+CELL: 29.9559973012 0.0436332312999 14.1131806102
+FD_GRID: 125 51 60
+KPOINT_GRID: 1 1 1 
+KPOINT_SHIFT: 0 0 0
+CHEB_DEGREE: 60
+BC: D C P 
+EXCHANGE_CORRELATION: GGA_PBE
+TOL_SCF: 1e-4
+SMEARING: 0.001
+ELEC_TEMP_TYPE: fd
+CALC_STRESS: 1
+PRINT_FORCES: 1
+MIXING_VARIABLE: potential
+MIXING_PRECOND: none
+
+FIX_RAND: 1
+
+MD_FLAG: 1
+ION_TEMP: 1500
+MD_METHOD: NVK_G
+MD_NSTEP: 10
+MD_TIMESTEP: 2.0
+
+# MLFF parameters
+MLFF_FLAG: 1
+MLFF_ANGULAR_BASIS: 6   # Lmax (maximum order of spherical harmonics in SOAP)
+MLFF_RADIAL_BASIS: 8   # N_R (Number of raddial basis functions in SOAP)
+MLFF_RCUT_SOAP: 10      # (Cutoff radius for the SOAP descriptor)
+
+MLFF_MODEL_FOLDER: ./
+MLFF_INITIAL_STEPS_TRAIN: 4   # Initial number of MD steps where DFT calculation is imposed
+MLFF_MAX_STR_STORE: 500   # This is the maximum number of structure for which memory is allocated to store MLFF data
+MLFF_MAX_CONFIG_STORE: 5000  # THis is the maximum number of atomic descriptors per element type that is stored 
+MLFF_SCALE_FORCE: 1.0   # Scaling of force relative to energy
+MLFF_SCALE_STRESS: 1.0    # Scaling of stress relative to energy
+MLFF_REGUL_MIN: 1.00E-14 # regularization hyperparameters are chosen such that condition number of matrix to be inverted is less than 1/REGUL_MIN_MLFF
+MLFF_FACTOR_MULTIPLY_SIGMATOL: 1.001   # Parameter to control sigma_tol (always use >1) closer to  will result in more DFT calulations
+MLFF_IF_SPARSIFY_BEFORE_TRAIN: 1   # choose 0 if there is no sparsification just before training

tests/mlff/HfSe2_cyclix_mlff/high_accuracy/HfSe2_cyclix_mlff.ion

@@ -0,0 +1,21 @@
+ATOM_TYPE: Hf
+N_TYPE_ATOM: 4
+PSEUDO_POT: ../../../../psps/72_Hf_12_2.3_3.0_pbe_n_v1.0.psp8
+COORD_FRAC:
+9.4473875707       0.9995707982       0.4999924511
+9.4473875707       0.4995707982       0.2599924511
+9.4473875707       0.9995707982       0.9999924511
+9.4473875707       0.4995707982       0.74999924511
+
+ATOM_TYPE: Se
+N_TYPE_ATOM: 8
+PSEUDO_POT: ../../../../psps/34_Se_16_1.9_2.1_pbe_n_v1.0.psp8
+COORD_FRAC:
+9.3474910648       0.3334936712       0.49999887801
+9.3474910648       0.8334936712       0.24999887801
+9.5464650969       0.6667939784       0.0000187688
+9.5464650969       0.1667939784       0.25000187688
+9.3474910648       0.3334936712       0.99999887801
+9.3474910648       0.8334936712       0.74999887801
+9.5464650969       0.6667939784       0.5000187688
+9.5464650969       0.1667939784       0.75000187688