lasp-ase 0.0.1__py3-none-any.whl

lasp_ase/lasp.py

@@ -0,0 +1,75 @@
+""" 
+This module defines a FileIOCalculator for LASP
+Only support define the calculator and call the binary, input generation
+ and output analysis don't support yet.
+"""
+
+import os
+import numpy as np
+from ase.calculators.calculator import FileIOCalculator
+
+
+class Lasp(FileIOCalculator):
+    if 'ASE_LASP_COMMAND' in os.environ:
+        command = os.environ['ASE_LASP_COMMAND'] 
+    else:
+        command = 'mpirun -np 2 lasp'
+        
+    implemented_properties = ['energy', 'forces']
+ 
+    def __init__(self, restart=None,
+                 ignore_bad_restart_file=FileIOCalculator._deprecated,
+                 label='lasp', atoms=None, **kwargs):
+
+        self.lines = None
+        self.atoms = None
+        self.atoms_input = None
+        self.do_forces = False
+        self.outfilename = 'lasp.out'
+
+        FileIOCalculator.__init__(self, restart, ignore_bad_restart_file,
+                                  label, atoms,self.command,
+                                  **kwargs)  
+
+    def write_input(self, atoms, properties=None, system_changes=None):
+        from ase.io import write
+        if properties is not None:
+            if 'forces' in properties or 'stress' in properties:
+                self.do_forces = True
+        FileIOCalculator.write_input(
+            self, atoms, properties, system_changes)
+        write(os.path.join(self.directory, 'input.arc'), atoms,
+              parallel=False)
+        # self.atoms is none until results are read out,
+        # then it is set to the ones at writing input
+        self.atoms_input = atoms
+        self.atoms = None      
+
+    def read_results(self):
+
+        with open(os.path.join(self.directory, 'allfor.arc'), 'r') as fd:
+            self.lines = fd.readlines()
+
+        self.atoms = self.atoms_input
+        energy = float(self.lines[0].split()[3])
+        self.results['energy'] = energy
+        if self.do_forces:
+            forces = self.read_forces()
+            self.results['forces'] = forces
+
+    def read_forces(self):
+
+        gradients = []
+        for i in range(2,len(self.atoms)+2): #self.lines)-1):
+            tmp = []
+            for j in range(0,3):
+                tmp.append(float(self.lines[i].split()[j]))
+            gradients.append(tmp)      
+
+        return np.array(gradients) 
+
+   
+   
+
+
+

lasp_ase-0.0.1.dist-info/LICENSE

@@ -0,0 +1,21 @@
+MIT License
+
+Copyright (c) 2025 PJ
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

lasp_ase-0.0.1.dist-info/METADATA

@@ -0,0 +1,28 @@
+Metadata-Version: 2.2
+Name: lasp_ase
+Version: 0.0.1
+Summary: ASE calculator for LASP
+Home-page: https://github.com/renpj/lasp_ase
+Author: 
+Classifier: Programming Language :: Python :: 3
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Description-Content-Type: text/markdown
+License-File: LICENSE
+Requires-Dist: ase
+Dynamic: classifier
+Dynamic: description
+Dynamic: description-content-type
+Dynamic: home-page
+Dynamic: requires-dist
+Dynamic: summary
+
+# lasp_ase
+ASE calculator for LASP (http://www.lasphub.com)
+
+
+## run example
+```bash
+cd example
+bash run_ase.sh
+```

lasp_ase-0.0.1.dist-info/RECORD

@@ -0,0 +1,7 @@
+lasp_ase/__init__.py,sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU,0
+lasp_ase/lasp.py,sha256=WQnoWo4V1F43h6GEl5LBVhnCyX3ctg1GJbHLkapoV-s,2291
+lasp_ase-0.0.1.dist-info/LICENSE,sha256=gy1aaulB2GMZ2ku-VLu2shfwLBQk2Gd2nFTQ0nTP5L4,1059
+lasp_ase-0.0.1.dist-info/METADATA,sha256=RIO_bdmX227Mq9xfN4BlxfXNf5MhZ5r1sEE-mox_a0A,617
+lasp_ase-0.0.1.dist-info/WHEEL,sha256=In9FTNxeP60KnTkGw7wk6mJPYd_dQSjEZmXdBdMCI-8,91
+lasp_ase-0.0.1.dist-info/top_level.txt,sha256=RXNI5-63yJ1iIyiWglgwjBpQv-E8L4gWyYqa9Tba-VQ,9
+lasp_ase-0.0.1.dist-info/RECORD,,

lasp_ase-0.0.1.dist-info/WHEEL

@@ -0,0 +1,5 @@
+Wheel-Version: 1.0
+Generator: setuptools (75.8.0)
+Root-Is-Purelib: true
+Tag: py3-none-any
+

lasp_ase-0.0.1.dist-info/top_level.txt

@@ -0,0 +1 @@
+lasp_ase