fix(test): account for Masses section in dpdata>=1.0.2 lammps output (deepmodeling#343)

Author: wanghan-iapcm

tests/conf/test_alloy_conf.py

@@ -1,6 +1,7 @@
 import json
 import os
 import random
+import re
 import shutil
 import tempfile
 import unittest
@@ -23,8 +24,20 @@
 # isort: on
 
 
+# dpdata >= 1.0.2 emits a "Masses" section in the lammps/lmp output
+_dpdata_ver = tuple(int(x) for x in re.findall(r"\d+", dpdata.__version__)[:3])
+_lmp_masses = (
+    "Masses\n\n     1   26.9815386000 # Al\n     2   24.3050000000 # Mg\n\n"
+    if _dpdata_ver >= (1, 0, 2)
+    else ""
+)
+
 ofc0 = "\n1 atoms\n2 atom types\n   0.0000000000    2.0000000000 xlo xhi\n   0.0000000000    2.0000000000 ylo yhi\n   0.0000000000    2.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      1    0.0000000000    0.0000000000    0.0000000000\n"
-ofc1 = "\n1 atoms\n2 atom types\n   0.0000000000    3.0000000000 xlo xhi\n   0.0000000000    3.0000000000 ylo yhi\n   0.0000000000    3.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
+ofc1 = (
+    "\n1 atoms\n2 atom types\n   0.0000000000    3.0000000000 xlo xhi\n   0.0000000000    3.0000000000 ylo yhi\n   0.0000000000    3.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\n"
+    + _lmp_masses
+    + "Atoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
+)
 ofc2 = "\n1 atoms\n2 atom types\n   0.0000000000    4.0000000000 xlo xhi\n   0.0000000000    4.0000000000 ylo yhi\n   0.0000000000    4.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
 
 

tests/conf/test_file_conf.py

@@ -1,6 +1,7 @@
 import json
 import os
 import random
+import re
 import shutil
 import tempfile
 import textwrap
@@ -22,6 +23,14 @@
 
 # isort: on
 
+# dpdata >= 1.0.2 emits a "Masses" section in the lammps/lmp output
+_dpdata_ver = tuple(int(x) for x in re.findall(r"\d+", dpdata.__version__)[:3])
+_lmp_masses = (
+    "Masses\n\n     1   26.9815386000 # Al\n     2   24.3050000000 # Mg\n\n"
+    if _dpdata_ver >= (1, 0, 2)
+    else ""
+)
+
 pos0 = textwrap.dedent(
     """POSCAR file written by OVITO
 1
@@ -58,7 +67,11 @@
 cartesian
    0.0000000000    0.0000000000    0.0000000000
 """
-ofc0 = "\n1 atoms\n2 atom types\n   0.0000000000    2.0000000000 xlo xhi\n   0.0000000000    2.0000000000 ylo yhi\n   0.0000000000    2.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      1    0.0000000000    0.0000000000    0.0000000000\n"
+ofc0 = (
+    "\n1 atoms\n2 atom types\n   0.0000000000    2.0000000000 xlo xhi\n   0.0000000000    2.0000000000 ylo yhi\n   0.0000000000    2.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\n"
+    + _lmp_masses
+    + "Atoms # atomic\n\n     1      1    0.0000000000    0.0000000000    0.0000000000\n"
+)
 
 ifc1 = """Mg1 
 1.0
@@ -70,7 +83,11 @@
 cartesian
    0.0000000000    0.0000000000    0.0000000000
 """
-ofc1 = "\n1 atoms\n2 atom types\n   0.0000000000    3.0000000000 xlo xhi\n   0.0000000000    3.0000000000 ylo yhi\n   0.0000000000    3.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
+ofc1 = (
+    "\n1 atoms\n2 atom types\n   0.0000000000    3.0000000000 xlo xhi\n   0.0000000000    3.0000000000 ylo yhi\n   0.0000000000    3.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\n"
+    + _lmp_masses
+    + "Atoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
+)
 
 ifc2 = """Mg1 
 1.0
@@ -82,7 +99,11 @@
 cartesian
    0.0000000000    0.0000000000    0.0000000000
 """
-ofc2 = "\n1 atoms\n2 atom types\n   0.0000000000    4.0000000000 xlo xhi\n   0.0000000000    4.0000000000 ylo yhi\n   0.0000000000    4.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\nAtoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
+ofc2 = (
+    "\n1 atoms\n2 atom types\n   0.0000000000    4.0000000000 xlo xhi\n   0.0000000000    4.0000000000 ylo yhi\n   0.0000000000    4.0000000000 zlo zhi\n   0.0000000000    0.0000000000    0.0000000000 xy xz yz\n\n"
+    + _lmp_masses
+    + "Atoms # atomic\n\n     1      2    0.0000000000    0.0000000000    0.0000000000\n"
+)
 
 
 class TestFileConfGenerator(unittest.TestCase):