prep for v0.1.0

MaterSim · Aug 16, 2024 · 3e4ddad · 3e4ddad
1 parent b2c27ae
commit 3e4ddad
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Showing 10 changed files with 8 additions and 3 deletions.
diff --git a/environment.yml b/environment.yml
@@ -5,6 +5,7 @@ dependencies:
   - python=3.9.13
   - parmed=4.0.0
   - openmm=8.0.0
+  - openbabel=3.1.1
   - openff-forcefields=2023.04.1
   - openff-toolkit=0.14.3
   - openff-models=0.0.4 
@@ -15,10 +16,12 @@ dependencies:
   - xmltodict=0.13.0
   #Dev tools at github commit
   - pip:
-    - pyxtal==0.6.3
+    - pyxtal==1.0.0
     - git+https://github.com/ACEsuit/mace@main
     - lammps==2023.8.2.2.0
     - torch-dftd==0.4.0
+    - torchani
+    #- seaborn
   - black
   - flake8
   - isort

diff --git a/3pf.py → misc/3pf.py b/3pf.py → misc/3pf.py
diff --git a/demo_heat.py → misc/demo_heat.py b/demo_heat.py → misc/demo_heat.py
diff --git a/demo_mt.py → misc/demo_mt.py b/demo_mt.py → misc/demo_mt.py
diff --git a/demo_mt_single.py → misc/demo_mt_single.py b/demo_mt_single.py → misc/demo_mt_single.py
diff --git a/run.py → misc/run.py b/run.py → misc/run.py
diff --git a/twin.py → misc/twin.py b/twin.py → misc/twin.py
diff --git a/uniaxial.py → misc/uniaxial.py b/uniaxial.py → misc/uniaxial.py
diff --git a/ost/version.py b/ost/version.py
@@ -1 +1,3 @@
-__version__ = "0.0.8"
+import importlib.metadata
+
+__version__ = importlib.metadata.version("ost")
diff --git a/setup.py b/setup.py
@@ -11,7 +11,7 @@
 
 setup(
     name="ost",
-    version=__version__,
+    version="0.1.0",
     author="Qiang Zhu, Shinnosule Hattori",
     description="Organic Simulation Toolkit",
     include_package_data=True,