hpc-task 0.0.1__tar.gz → 0.0.2__tar.gz

{hpc_task-0.0.1 → hpc_task-0.0.2}/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: hpc_task
-Version: 0.0.1
+Version: 0.0.2
 Summary: HPC Task python library.
 Home-page: https://gitee.com/pjren/hpc_task
 Author: Renpj

{hpc_task-0.0.1 → hpc_task-0.0.2}/hpc_task.egg-info/PKG-INFO

@@ -1,6 +1,6 @@
 Metadata-Version: 2.4
 Name: hpc_task
-Version: 0.0.1
+Version: 0.0.2
 Summary: HPC Task python library.
 Home-page: https://gitee.com/pjren/hpc_task
 Author: Renpj

{hpc_task-0.0.1 → hpc_task-0.0.2}/setup.py

@@ -9,7 +9,7 @@ install_requires = [
 
 setup(
     name='hpc_task',
-    version='0.0.1',
+    version='0.0.2',
     packages=['hpc_task'],
     url='https://gitee.com/pjren/hpc_task',
     license='MIT',

{hpc_task-0.0.1 → hpc_task-0.0.2}/tests/test_task.py

@@ -4,13 +4,17 @@ import pytest
 import ase
 from ase.calculators.vasp import Vasp
 from hpc_task.hpc import HPCTask
+from hpc_task.templates.vasp import vasp_template
 
-jump_host = {
-    'hostname': os.getenv("JUMP_HOST_IP"),
-    'port': int(os.getenv("JUMP_HOST_PORT")),
-    'username': os.getenv("JUMP_HOST_USER"),
-    'password': os.getenv("JUMP_HOST_PASS"),  # 建议使用密钥认证而非密码
-}
+if os.getenv("JUMP_HOST_IP"):
+    jump_host = {
+        'hostname': os.getenv("JUMP_HOST_IP"),
+        'port': int(os.getenv("JUMP_HOST_PORT")),
+        'username': os.getenv("JUMP_HOST_USER"),
+        'password': os.getenv("JUMP_HOST_PASS"),  # 建议使用密钥认证而非密码
+    }
+else:
+    jump_host = None
 
 target_host = {
     'hostname': os.getenv("TARGET_HOST_IP"),
@@ -67,8 +71,9 @@ class TestHPCTask:
     def test_vasp_calc(self):
         atoms = ase.Atoms('N2', positions=[(0.,0.,0.),(1.4,0.,0.)],cell=[10,10,10], pbc=True)
         workdir = 'test_vasp_calc'
+
         curdir = os.path.abspath('.')
-        python_command = [   # TODO: 写成一个python 的 template
+        python_command = [   # TODO: 写成一个python 的 template，每一个calc 一个模板
             "from hpc_task.hpc import HPCTask",
             "import os",
             f"os.chdir('{curdir}')",
@@ -92,3 +97,51 @@ class TestHPCTask:
         atoms.calc = calc
         e = atoms.get_potential_energy()
         print(f"Energy of N2 is {e} eV.")
+
+    def test_gosh_remote(self):
+        # TODO: 服务器的参数需要读取并设置在 mpi 中
+
+        atoms = ase.Atoms('N2', positions=[(0., 0., 0.), (1.4, 0., 0.)], cell=[10, 10, 10], pbc=True)
+        workdir = 'test_vasp_calc'
+
+        curdir = os.path.abspath('.')
+        # 占据节点
+        hpc = HPCTask(workdir=workdir)
+        hpc.connect(target_host, jump_host)
+        stdin, stdout, stderr = hpc.prerun()
+        stdin, stdout, stderr = hpc.ssh_client.exec_command('hostname')
+        hostname = stdout.read().decode().strip()
+        print(hpc.jobid)
+        print(f"Job {hpc.jobid} status: {hpc.status}")
+
+        dct = {
+            'curdir': curdir,
+            'workdir': workdir,
+            'target_host': target_host,
+            'jump_host': jump_host,
+            'hostname': hostname,
+        }
+
+        python_command = vasp_template.substitute(dct)
+        os.makedirs(workdir, exist_ok=True)
+        with open(os.path.join(workdir,'calc_command.py'), 'w') as f:
+            f.write(python_command)
+
+        calc_command = f'python calc_command.py'
+        calc = Vasp(
+                    command=calc_command,
+                    directory=workdir,
+                    xc='pbe',
+                    gamma=True,
+                    encut=400,
+                    lwave=False,
+                    lcharg=False,
+                    )
+        atoms.calc = calc
+        e = atoms.get_potential_energy()
+        print(f"Energy of N2 is {e} eV.")
+
+        # 释放节点
+        stdin, stdout, stderr = hpc.postrun()
+        print(f"Job {hpc.jobid} status: {hpc.status}")
+        hpc.close()