nep框架重构

2025-12-09 01:15:38 +08:00
parent 19a6924a41
commit 91bdb0dab1
30 changed files with 7930 additions and 1001 deletions
--- a/template/00.md/preheat/run.in
+++ b/template/00.md/preheat/run.in
--- a/template/00.md/production/run.in
+++ b/template/00.md/production/run.in
--- a/template/00_md/run_rump.in
+++ b/template/00_md/run_rump.in
@@ -1,8 +0,0 @@
-potential ./nep.txt
-velocity 100
-ensemble npt_mttk temp 100 400 aniso 0 0
-run 100000
-ensemble npt_mttk temp 400 1200 aniso 0 0
-dump_thermo 10
-dump_exyz 10000
-run 100000
--- a/template/02.scf/INCAR
+++ b/template/02.scf/INCAR
--- a/template/02.scf/KPOINTS
+++ b/template/02.scf/KPOINTS
--- a/template/03.train/nep.in
+++ b/template/03.train/nep.in