test: update input parameters in abacus.scf UT (#335)

Author: hongriTianqi

dpdata/abacus/scf.py

@@ -33,7 +33,7 @@ def get_block (lines, keyword, skip = 0, nlines = None):
 def get_geometry_in(fname, inlines):
     geometry_path_in = os.path.join(fname, "STRU")
     for line in inlines:
-        if "atom_file" in line and "atom_file"==line.split()[0]:
+        if "stru_file" in line and "stru_file"==line.split()[0]:
            atom_file = line.split()[1]
            geometry_path_in = os.path.join(fname, atom_file)
            break
@@ -148,7 +148,6 @@ def get_frame (fname):
 
     geometry_path_in = get_geometry_in(fname, inlines) 
     path_out = get_path_out(fname, inlines) 
-    
     with open(geometry_path_in, 'r') as fp:
         geometry_inlines = fp.read().split('\n')
     with open(path_out, 'r') as fp:
@@ -280,4 +279,4 @@ def make_unlabeled_stru(data, frame_idx, pp_file=None, numerical_orbital=None, n
 
 #if __name__ == "__main__":
 #    path = "/home/lrx/work/12_ABACUS_dpgen_interface/dpdata/dpdata/tests/abacus.scf"
-#    data = get_frame(path)
+#    data = get_frame(path)

tests/abacus.scf/INPUT

@@ -1,18 +1,18 @@
 INPUT_PARAMETERS
 #Parameters	(General)
-suffix ch4
-atom_file           STRU.ch4 #the filename of file containing atom positions
-kpoint_file         KPT.ch4 #the name of file containing k points
-pseudo_dir ./	
-ntype		  	    2
-nbands		  		8
+suffix 			ch4
+stru_file 	        STRU.ch4 #the filename of file containing atom positions
+kpoint_file        	KPT.ch4 #the name of file containing k points
+pseudo_dir		./
+ntype			2
+nbands		  	8
 #Parameters (Accuracy)
-ecutwfc				100
-symmetry			1
-niter				50
-smearing            gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv
-sigma               0.01
-mixing_beta 0.5
-mixing_type plain
-force 1
-stress 1
+ecutwfc			100
+symmetry		1
+scf_nmax		50
+smearing_method		gauss #type of smearing: gauss; fd; fixed; mp; mp2; mv
+smearing_sigma		0.01
+mixing_type 		plain
+mixing_beta 		0.5
+cal_force 		1
+cal_stress 		1