Make Spglib optional dependency.

jarvis/__init__.py

@@ -1,6 +1,6 @@
 """Version number."""
 
-__version__ = "2024.5.10"
+__version__ = "2024.8.10"
 
 import os
 

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):

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")
 

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",