diff --git a/jarvis/__init__.py b/jarvis/__init__.py index c6964e76..9b62ab0b 100644 --- a/jarvis/__init__.py +++ b/jarvis/__init__.py @@ -1,6 +1,6 @@ """Version number.""" -__version__ = "2024.4.20" +__version__ = "2024.4.30" import os diff --git a/jarvis/io/vasp/outputs.py b/jarvis/io/vasp/outputs.py index 5f639d04..1dc17373 100644 --- a/jarvis/io/vasp/outputs.py +++ b/jarvis/io/vasp/outputs.py @@ -517,7 +517,7 @@ def all_structures(self, elements=[]): force_pattern = "TOTAL-FORCE (eV/Angst)" if not elements: try: - atoms = Atoms.from_poscar( + elements = Atoms.from_poscar( self.filename.replace("OUTCAR", "POSCAR") ).elements except Exception: @@ -550,14 +550,14 @@ def all_structures(self, elements=[]): [tmp3[0], tmp3[1], tmp3[2]], ] if " free energy TOTEN =" in i: - energy = ( + energy = float( self.data[ii] .split(" free energy TOTEN =")[1] .split("eV")[0] ) energy_array.append(energy) if " free energy ML TOTEN =" in i: - energy = ( + energy = float( self.data[ii] .split(" free energy TOTEN =")[1] .split("eV")[0] @@ -580,6 +580,7 @@ def all_structures(self, elements=[]): ) atoms_array.append(atoms) + force_array.append(forces) if len(blocks) != len(atoms_array): print( "WARNING: check OUTCAR parser", len(blocks), len(atoms_array) diff --git a/setup.py b/setup.py index bf1d1c99..984a9304 100644 --- a/setup.py +++ b/setup.py @@ -12,7 +12,7 @@ setup( name="jarvis-tools", - version="2024.4.20", + version="2024.4.30", long_description=long_d, install_requires=[ "numpy>=1.20.1",