diff --git a/jarvis/__init__.py b/jarvis/__init__.py index c93e8609..42742fda 100644 --- a/jarvis/__init__.py +++ b/jarvis/__init__.py @@ -1,6 +1,6 @@ """Version number.""" -__version__ = "2024.5.10" +__version__ = "2024.8.10" import os diff --git a/jarvis/analysis/structure/spacegroup.py b/jarvis/analysis/structure/spacegroup.py index 48f20478..719f3964 100644 --- a/jarvis/analysis/structure/spacegroup.py +++ b/jarvis/analysis/structure/spacegroup.py @@ -1,19 +1,23 @@ """Modules for handling crystallographic Spacegroup related operations.""" + from functools import reduce from jarvis.core.lattice import Lattice from jarvis.core.atoms import Atoms -import spglib from jarvis.core.specie import Specie import numpy as np from numpy import sin, cos import itertools - -# from fractions import gcd from jarvis.core.utils import gcd +import os +try: + import spglib +except Exception as exp: + print(exp) + pass # from numpy import gcd # from math import gcd -import os +# from fractions import gcd def unique_rows_2(a): diff --git a/jarvis/db/figshare.py b/jarvis/db/figshare.py index e08183a9..929bd6f8 100644 --- a/jarvis/db/figshare.py +++ b/jarvis/db/figshare.py @@ -12,12 +12,13 @@ import json import requests from jarvis.db.jsonutils import loadjson -from jarvis.io.vasp.outputs import Vasprun -from jarvis.io.vasp.inputs import Poscar -from jarvis.io.wannier.outputs import WannierHam from tqdm import tqdm import matplotlib.image as mpimg -from jarvis.analysis.stm.tersoff_hamann import TersoffHamannSTM + +# from jarvis.analysis.stm.tersoff_hamann import TersoffHamannSTM +# from jarvis.io.wannier.outputs import WannierHam +# from jarvis.io.vasp.outputs import Vasprun +# from jarvis.io.vasp.inputs import Poscar # import matplotlib.pyplot as plt # plt.switch_backend("agg") @@ -598,6 +599,8 @@ def make_stm_from_prev_parchg( jid="JVASP-667", bias="Negative", filename="stm_image.png", min_size=10 ): """Make STM images from previously calculated PARVHG files for 2D.""" + from jarvis.analysis.stm.tersoff_hamann import TersoffHamannSTM + fls = data("raw_files") for i in fls["STM"]: zip_name = jid + "_" + bias + ".zip" @@ -619,6 +622,9 @@ def make_stm_from_prev_parchg( def get_wann_electron(jid="JVASP-816"): """Download electron WTBH if available.""" + from jarvis.io.wannier.outputs import WannierHam + from jarvis.io.vasp.inputs import Poscar + w = "" ef = "" fls = data("raw_files") @@ -650,6 +656,7 @@ def get_wann_phonon(jid="JVASP-1002", factor=15.633302): """Download phonon WTBH if available.""" # Requires phonopy from jarvis.io.phonopy.outputs import get_phonon_tb + from jarvis.io.vasp.outputs import Vasprun fls = data("raw_files") diff --git a/setup.py b/setup.py index 56995dd1..5e570c37 100644 --- a/setup.py +++ b/setup.py @@ -12,20 +12,20 @@ setup( name="jarvis-tools", - version="2024.5.10", + version="2024.8.10", long_description=long_d, install_requires=[ "numpy>=1.20.1", "scipy>=1.5.0", "matplotlib>=3.0.0", - "spglib>=1.14.1", "joblib>=0.14.1", "requests>=2.23.0", "toolz>=0.9.0", "xmltodict>=0.11.0", "tqdm>=4.41.1", "scikit-learn", - "inflect", + # "spglib>=1.14.1", + # "inflect", # "mkdocs-material>=9.0.5", # "markdown>=3.2.1", # "absl-py==1.4.0",