[pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

dpti/equi.py

@@ -35,7 +35,16 @@
 # def gen_equi_header(nsteps, prt_freq, dump_freq, temp, pres, tau_t, tau_p, mass_map, conf_file):
 # def gen_equi_header(nsteps, prt_freq, dump_freq, temp, pres, tau_t, tau_p, mass_map, conf_file):
 def gen_equi_header(
-    nsteps, thermo_freq, dump_freq, mass_map, temp, tau_t, tau_p, equi_conf, pres=None, custom_variables=None
+    nsteps,
+    thermo_freq,
+    dump_freq,
+    mass_map,
+    temp,
+    tau_t,
+    tau_p,
+    equi_conf,
+    pres=None,
+    custom_variables=None,
 ):
     ret = ""
     ret += "clear\n"
@@ -87,7 +96,7 @@ def gen_equi_force_field(model, if_meam=False, meam_model=None, append=None):
     if not if_meam:
         ret += "pair_style      deepmd %s" % model
         if append is not None:
-            ret += " "+append
+            ret += " " + append
         ret += "\n"
         ret += "pair_coeff * *\n"
     else:

dpti/hti.py

@@ -274,19 +274,25 @@ def _ff_spring(lamb, m_spring_k, var_spring):
     return ret
 
 
-def _ff_soft_lj(lamb, model, m_spring_k, step, sparam, if_meam=False, meam_model=None, append=None):
+def _ff_soft_lj(
+    lamb, model, m_spring_k, step, sparam, if_meam=False, meam_model=None, append=None
+):
     ret = ""
     ret += "# --------------------- FORCE FIELDS ---------------------\n"
     if step == "lj_on":
         ret += _ff_lj_on(lamb, model, sparam)
         var_spring = False
     elif step == "deep_on":
         # ret += _ff_meam_on(lamb, model, sparam)
-        ret += _ff_deep_on(lamb, model, sparam, if_meam=if_meam, meam_model=meam_model, append=append)
+        ret += _ff_deep_on(
+            lamb, model, sparam, if_meam=if_meam, meam_model=meam_model, append=append
+        )
         var_spring = False
     elif step == "spring_off":
         # ret += _ff_meam_lj_off(lamb, model, sparam)
-        ret += _ff_lj_off(lamb, model, sparam, if_meam=if_meam, meam_model=meam_model, append=append)
+        ret += _ff_lj_off(
+            lamb, model, sparam, if_meam=if_meam, meam_model=meam_model, append=append
+        )
         var_spring = True
     else:
         raise RuntimeError("unkown step", step)