hpc-task 0.1.3__py3-none-any.whl → 0.2.0__py3-none-any.whl

hpc_task/hpc_calculator/vasp.py

@@ -1,6 +1,10 @@
+import os
 import subprocess
+from pathlib import Path
 
+from ase.calculators import calculator
 from ase.calculators.vasp import Vasp as ase_Vasp
+import ase.io
 from hpc_task.hpc import HPCTask
 
 
@@ -44,3 +48,41 @@ class Vasp(ase_Vasp):
         if out is not None:
             out.write(stdout)
         return returncode, stderr
+
+    def execute_only(self):
+        """
+        仅仅执行 command 命令，从文件夹中读取 INCAR、POTCAR、POSCAR、KPOINTS
+        """
+        self.read_potcar(filename=self._indir('POTCAR'))
+        self.read_incar(filename=self._indir('INCAR'))
+        self.read_kpoints(filename=self._indir('KPOINTS'))
+        atoms = ase.io.read(filename=self._indir('POSCAR'))
+        # 需要读进去ase-sort.dat，否则结果会报错
+        sortfile = self._indir('ase-sort.dat')
+        if os.path.isfile(sortfile):
+            self.sort = []
+            self.resort = []
+            with open(sortfile) as fd:
+                for line in fd:
+                    sort, resort = line.split()
+                    self.sort.append(int(sort))
+                    self.resort.append(int(resort))
+        else:
+            # Redo the sorting
+            self.initialize(atoms)
+
+        command = self.make_command(self.command)
+        with self._txt_outstream() as out:
+            errorcode, stderr = self._run(command=command,
+                                          out=out,
+                                          directory=self.directory)
+
+        if errorcode:
+            raise calculator.CalculationFailed(
+                '{} in {} returned an error: {:d} stderr {}'.format(
+                    self.name, Path(self.directory).resolve(), errorcode,
+                    stderr))
+
+        # Read results from calculation
+        self.update_atoms(atoms)
+        self.read_results()

{hpc_task-0.1.3.dist-info → hpc_task-0.2.0.dist-info}/METADATA

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: hpc_task
-Version: 0.1.3
+Version: 0.2.0
 Summary: HPC Task python library.
 Home-page: https://gitee.com/pjren/hpc_task
 Author: Renpj

{hpc_task-0.1.3.dist-info → hpc_task-0.2.0.dist-info}/RECORD

@@ -2,10 +2,10 @@ hpc_task/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 hpc_task/hpc.py,sha256=nAf7dpoNh9gopk4GbYyPACvtZTCtwe8KfhR0h1pR0Nk,15219
 hpc_task/hpc_calculator/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
 hpc_task/hpc_calculator/lasp.py,sha256=HD-DCyXoP0C3zuhgB8Da94QrADyZlrIa-ZlcFPvlpnQ,1059
-hpc_task/hpc_calculator/vasp.py,sha256=ipFqlFIDQNAa6DI51lwvY9hlacZ-Fdp2tZe16xDqjF0,1418
+hpc_task/hpc_calculator/vasp.py,sha256=_hOfeD2_izj-sJ_QELsm4MItP3Ci07VSvj72g2TTReE,3001
 hpc_task/templates/__init__.py,sha256=qLeR7AflskortkH8K4eXnRvINl3otLLKHhTNO6Wnh8Q,695
-hpc_task-0.1.3.dist-info/licenses/LICENSE,sha256=iEk8UVtFW_L7ddFiCE_WFUjbOCaVc5fwNapeDmeY0WA,1063
-hpc_task-0.1.3.dist-info/METADATA,sha256=rx9YJYIE6i9GBhQA9OwOhCpe9VugMuZc-EwMkjp6Wcs,2235
-hpc_task-0.1.3.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
-hpc_task-0.1.3.dist-info/top_level.txt,sha256=6mflaHAkVGFi5mREsN5zh0KOO13pTNrTBRAAcwmHMVA,9
-hpc_task-0.1.3.dist-info/RECORD,,
+hpc_task-0.2.0.dist-info/licenses/LICENSE,sha256=iEk8UVtFW_L7ddFiCE_WFUjbOCaVc5fwNapeDmeY0WA,1063
+hpc_task-0.2.0.dist-info/METADATA,sha256=38lHbW5qoZq-aGIJmgZ1xiMWmB9XltR1Z20g4EDHPDg,2235
+hpc_task-0.2.0.dist-info/WHEEL,sha256=wUyA8OaulRlbfwMtmQsvNngGrxQHAvkKcvRmdizlJi0,92
+hpc_task-0.2.0.dist-info/top_level.txt,sha256=6mflaHAkVGFi5mREsN5zh0KOO13pTNrTBRAAcwmHMVA,9
+hpc_task-0.2.0.dist-info/RECORD,,