From 233f33aef49f42ee9073a932cbdc853343ce2801 Mon Sep 17 00:00:00 2001 From: zhenyu Date: Tue, 14 Nov 2023 19:56:21 +0800 Subject: [PATCH 1/2] fix: fix the incompatibility with pyprocar in band.py and utils.py --- setup.py | 2 +- vaspvis/band.py | 4 ++-- vaspvis/utils.py | 4 ++-- 3 files changed, 5 insertions(+), 5 deletions(-) diff --git a/setup.py b/setup.py index 12e7283..75b40ea 100644 --- a/setup.py +++ b/setup.py @@ -10,7 +10,7 @@ long_description=long_description, long_description_content_type='text/markdown', packages=find_packages(), - install_requires = ['pymatgen', 'matplotlib', 'numpy', 'pandas', 'scipy', 'ase', 'pychemia', 'pyprocar', 'fastdtw', 'sklearn'], + install_requires = ['pymatgen', 'matplotlib', 'numpy', 'pandas', 'scipy', 'ase', 'pychemia', 'pyprocar', 'fastdtw', 'scikit-learn'], url='https://github.com/DerekDardzinski/vaspvis', authour='Derek Dardzinski', authour_email='dardzinski.derek@gmail.com', diff --git a/vaspvis/band.py b/vaspvis/band.py index f3cefcb..a387dc3 100644 --- a/vaspvis/band.py +++ b/vaspvis/band.py @@ -5,8 +5,8 @@ from pymatgen.core.periodic_table import Element from vaspvis.unfold import unfold, make_kpath, removeDuplicateKpoints from pymatgen.core.periodic_table import Element -from pyprocar.utilsprocar import UtilsProcar -from pyprocar.procarparser import ProcarParser +from pyprocar.utils import UtilsProcar +from pyprocar.io.procarparser import ProcarParser from functools import reduce import matplotlib.pyplot as plt from matplotlib.patches import Wedge diff --git a/vaspvis/utils.py b/vaspvis/utils.py index b0632ec..5a61780 100644 --- a/vaspvis/utils.py +++ b/vaspvis/utils.py @@ -19,8 +19,8 @@ from ase.io import read, write from pymatgen.symmetry.analyzer import SpacegroupAnalyzer from pymatgen.analysis.molecule_structure_comparator import CovalentRadius -from pyprocar.utilsprocar import UtilsProcar -from pyprocar.procarparser import ProcarParser +from pyprocar.utils import UtilsProcar +from pyprocar.io.procarparser import ProcarParser import matplotlib.pyplot as plt from fastdtw import fastdtw import numpy as np From 9c359428f0f979162cacbc9dab73069f8079911e Mon Sep 17 00:00:00 2001 From: zhenyu Date: Tue, 14 Nov 2023 20:01:44 +0800 Subject: [PATCH 2/2] fix: update the setup.py --- setup.py | 31 +++++++++++++++++++++---------- 1 file changed, 21 insertions(+), 10 deletions(-) diff --git a/setup.py b/setup.py index 75b40ea..d0abfd3 100644 --- a/setup.py +++ b/setup.py @@ -1,18 +1,29 @@ from setuptools import setup, find_packages -with open('./README.md', 'r') as fh: +with open("./README.md", "r") as fh: long_description = fh.read() setup( - name='vaspvis', - version='1.2.2', - description='A highly flexible and customizable library for visualizing electronic structure data from VASP calculations', + name="vaspvis", + version="1.2.8", + description="A highly flexible and customizable library for visualizing electronic structure data from VASP calculations", long_description=long_description, - long_description_content_type='text/markdown', + long_description_content_type="text/markdown", packages=find_packages(), - install_requires = ['pymatgen', 'matplotlib', 'numpy', 'pandas', 'scipy', 'ase', 'pychemia', 'pyprocar', 'fastdtw', 'scikit-learn'], - url='https://github.com/DerekDardzinski/vaspvis', - authour='Derek Dardzinski', - authour_email='dardzinski.derek@gmail.com', - license='MIT', + install_requires=[ + "pymatgen", + "matplotlib", + "numpy", + "pandas", + "scipy", + "ase", + "pychemia", + "pyprocar", + "fastdtw", + "scikit-learn", + ], + url="https://github.com/DerekDardzinski/vaspvis", + authour="Derek Dardzinski", + authour_email="dardzinski.derek@gmail.com", + license="MIT", )