fix a bug in make_abacus_relax (#1150)

maki49 · web-flow · commit 4471d17c014d · 2023-03-17T09:37:26.000+08:00
diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py
@@ -587,7 +587,7 @@ def make_abacus_relax(jdata, mdata):
                 if "relax_kpt" not in jdata:
                     raise RuntimeError("Cannot find any k-points information.")
                 else:
-                    md_kpt_path = jdata["relax_kpt"]
+                    relax_kpt_path = jdata["relax_kpt"]
                     assert os.path.isfile(relax_kpt_path), (
                         "file %s should exists" % relax_kpt_path
                     )

Original file line number	Diff line number	Diff line change
`@@ -587,7 +587,7 @@ def make_abacus_relax(jdata, mdata):`
`587`	`587`	`if "relax_kpt" not in jdata:`
`588`	`588`	`raise RuntimeError("Cannot find any k-points information.")`
`589`	`589`	`else:`
`590`		`- md_kpt_path = jdata["relax_kpt"]`
	`590`	`+ relax_kpt_path = jdata["relax_kpt"]`
`591`	`591`	`assert os.path.isfile(relax_kpt_path), (`
`592`	`592`	`"file %s should exists" % relax_kpt_path`
`593`	`593`	`)`