Merge branch 'devel' into select_backend

Signed-off-by: C. Thang Nguyen <[email protected]>
deepmodeling · May 27, 2024 · 96f9317 · 96f9317
2 parents 2134ea1 + 67b523c
commit 96f9317
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Showing 5 changed files with 521 additions and 4 deletions.
diff --git a/dpgen/data/gen.py b/dpgen/data/gen.py
@@ -19,6 +19,7 @@
 import dpgen.data.tools.fcc as fcc
 import dpgen.data.tools.hcp as hcp
 import dpgen.data.tools.sc as sc
+
 from dpgen import ROOT_PATH, dlog
 from dpgen.dispatcher.Dispatcher import make_submission
 from dpgen.generator.lib.abacus_scf import (
@@ -1456,6 +1457,16 @@ def run_abacus_md(jdata, mdata):
  submission.run_submission()
 
 
+from dpgen.data.tools.gpaw_init import (
+ make_gpaw_relax,
+ run_gpaw_relax,
+ pert_scaled_gpaw,
+ make_gpaw_md,
+ run_gpaw_md,
+ coll_gpaw_md,
+)
+
+
 def gen_init_bulk(args):
  jdata = load_file(args.PARAM)
  if args.MACHINE is not None:
@@ -1471,7 +1482,7 @@ def gen_init_bulk(args):
  # Decide whether to use a given poscar
  from_poscar = jdata.get("from_poscar", False)
  # Verify md_nstep
- md_nstep_jdata = jdata["md_nstep"]
+ md_nstep_jdata = jdata.get("md_nstep", None)
  if "init_fp_style" not in jdata:
  jdata["init_fp_style"] = "VASP"
  try:
@@ -1493,6 +1504,9 @@ def gen_init_bulk(args):
  if "md_nstep" in standard_incar:
  nsw_flag = True
  nsw_steps = int(standard_incar["md_nstep"])
+ elif jdata["init_fp_style"] == "GPAW":
+ nsw_flag = False # set md_nstep in gpaw_input
+
  if nsw_flag:
  if nsw_steps != md_nstep_jdata:
  dlog.info(
@@ -1519,12 +1533,12 @@ def gen_init_bulk(args):
  create_path(out_dir)
  shutil.copy2(args.PARAM, os.path.join(out_dir, "param.json"))
  if from_poscar:
- if jdata["init_fp_style"] == "VASP":
+ if jdata["init_fp_style"] == "VASP" or jdata["init_fp_style"] == "GPAW":
  make_super_cell_poscar(jdata)
  elif jdata["init_fp_style"] == "ABACUS":
  make_super_cell_STRU(jdata)
  else:
- if jdata["init_fp_style"] == "VASP":
+ if jdata["init_fp_style"] == "VASP" or jdata["init_fp_style"] == "GPAW":
  make_unit_cell(jdata)
  make_super_cell(jdata)
  place_element(jdata)
@@ -1539,11 +1553,16 @@ def gen_init_bulk(args):
  elif jdata["init_fp_style"] == "ABACUS":
  make_abacus_relax(jdata, mdata)
  run_abacus_relax(jdata, mdata)
+ elif jdata["init_fp_style"] == "GPAW":
+ make_gpaw_relax(jdata, mdata)
+ run_gpaw_relax(jdata, mdata)
  else:
  if jdata["init_fp_style"] == "VASP":
  make_vasp_relax(jdata, {"fp_resources": {}})
  elif jdata["init_fp_style"] == "ABACUS":
  make_abacus_relax(jdata, {"fp_resources": {}})
+ elif jdata["init_fp_style"] == "GPAW":
+ make_gpaw_relax(jdata, {"fp_resources": {}})
  elif stage == 2:
  dlog.info("Current stage is 2, perturb and scale")
  if jdata["init_fp_style"] == "VASP":
@@ -1552,6 +1571,9 @@ def gen_init_bulk(args):
  elif jdata["init_fp_style"] == "ABACUS":
  make_scale_ABACUS(jdata)
  pert_scaled(jdata)
+ elif jdata["init_fp_style"] == "GPAW":
+ make_scale(jdata)
+ pert_scaled_gpaw(jdata)
  elif stage == 3:
  dlog.info("Current stage is 3, run a short md")
  if args.MACHINE is not None:
@@ -1561,18 +1583,25 @@ def gen_init_bulk(args):
  elif jdata["init_fp_style"] == "ABACUS":
  make_abacus_md(jdata, mdata)
  run_abacus_md(jdata, mdata)
+ elif jdata["init_fp_style"] == "GPAW":
+ make_gpaw_md(jdata, mdata)
+ run_gpaw_md(jdata, mdata)
  else:
  if jdata["init_fp_style"] == "VASP":
  make_vasp_md(jdata, {"fp_resources": {}})
  elif jdata["init_fp_style"] == "ABACUS":
  make_abacus_md(jdata, {"fp_resources": {}})
+ elif jdata["init_fp_style"] == "GPAW":
+ make_gpaw_md(jdata, {"fp_resources": {}})
 
  elif stage == 4:
  dlog.info("Current stage is 4, collect data")
  if jdata["init_fp_style"] == "VASP":
  coll_vasp_md(jdata)
  elif jdata["init_fp_style"] == "ABACUS":
  coll_abacus_md(jdata)
+ elif jdata["init_fp_style"] == "GPAW":
+ coll_gpaw_md(jdata)
  else:
  raise RuntimeError("unknown stage %d" % stage)