Release py4vasp version 0.7 (#77)

* Add conversion specification for documentation * Remove upper limits on dependencies * Update install.yml * Update installation instructions * Update version number * Update link to website * Update copyright
vasp-dev · Feb 14, 2023 · c9aaaed · c9aaaed
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diff --git a/README.md b/README.md
@@ -5,7 +5,7 @@
 
 > Please note that this document is intended mostly for developers that want to use
 > the version of py4vasp provided on Github. If you just want to install py4vasp to
-> use it, please follow the [official documentation](https://vasp.at/py4vasp).
+> use it, please follow the [official documentation](https://vasp.at/py4vasp/latest).
 
 ## Installation
 

diff --git a/docs/calculation.rst → docs/Calculation.rst b/docs/calculation.rst → docs/Calculation.rst
@@ -1,4 +1,4 @@
-calculation
+Calculation
 ===========
 
 .. autoclass:: py4vasp.Calculation

diff --git a/docs/conf.py b/docs/conf.py
@@ -18,11 +18,11 @@
 # -- Project information -----------------------------------------------------
 
 project = "py4vasp"
-copyright = "2022, VASP Software GmbH"
+copyright = "2023, VASP Software GmbH"
 author = "VASP Software GmbH"
 
 # The full version, including alpha/beta/rc tags
-release = "0.6.0"
+release = "0.7.0"
 
 
 # -- General configuration ---------------------------------------------------

diff --git a/docs/convert.yaml b/docs/convert.yaml
@@ -0,0 +1,13 @@
+latest:
+    - dirhtml
+    - Calculation:
+        - dirhtml/Calculation
+    - raw:
+        - dirhtml/raw
+        - dirhtml/api/py4vasp.raw.*
+    - data:
+        - dirhtml/data
+        - dirhtml/api/py4vasp.data.*
+    - exception:
+        - dirhtml/exception
+        - dirhtml/api/py4vasp.exception.*
diff --git a/docs/index.rst b/docs/index.rst
@@ -38,6 +38,16 @@ the simple installation above fails, you may need to use *conda* to install *mdt
   conda install -c conda-forge mdtraj
   pip install py4vasp
 
+Alternatively, you can obtain the code from GitHub and install it. This will give you
+the most recent version with all bugfixes. However, some features may only work once
+the next VASP version is released.
+
+.. code-block:: bash
+
+  git clone https://github.com/vasp-dev/py4vasp.git
+  cd py4vasp
+  pip install .
+
 If these commands succeed, you should be able to use *py4vasp*. You can make a quick
 test of your installation running the following command
 
@@ -91,7 +101,7 @@ a single line of code
 Under the hood, this will access the *vaspout.h5* file, because *py4vasp* knows where
 the output is stored after you ran VASP. It will read the relevant tags from
 the file and store them all in a Python dictionary. If you want to access particular
-orbital projections, let's say the *p* orbitals, you can pass a ``select = "p"`` as
+orbital projections, let's say the *p* orbitals, you can pass a ``selection = "p"`` as
 an argument to the routine. More generally, you can check how to use a function with
 
 >>> help(calc.dos.read)
@@ -123,7 +133,7 @@ how you can apply *py4vasp* in your research.
    :maxdepth: 1
    :caption: Contents:
 
-   calculation
+   Calculation
    control
    raw
    data

diff --git a/poetry.lock b/poetry.lock
diff --git a/pyproject.toml b/pyproject.toml
@@ -1,6 +1,6 @@
 [tool.poetry]
 name = "py4vasp"
-version = "0.6.0"
+version = "0.7.0"
 description = "Tool for assisting with the analysis and setup of VASP calculations."
 authors = [
     "VASP Software GmbH <[email protected]>",
@@ -11,33 +11,36 @@ authors = [
 ]
 license = "Apache-2.0"
 readme = "README.md"
-homepage = "https://vasp.at/py4vasp"
+homepage = "https://vasp.at/py4vasp/latest"
 repository = "https://github.com/vasp-dev/py4vasp"
 
 [tool.poetry.urls]
 "Support Forum" = "https://vasp.at/forum/"
 
 [tool.poetry.dependencies]
-python = "^3.8"
-numpy = "^1.23.0"
-h5py = "^3.7.0"
-pandas = "^1.4.3"
-nglview = "^3.0.3"
-ase = "^3.22.1"
-mdtraj = "!=1.9.7,^1.9.6"
-mrcfile = "^1.3.0"
-plotly = "^5.9.0"
-kaleido = "!=0.2.1.post1,^0.2.1"
+# We actually do not want the <4 restriction here. This is due to requests 2.28.2 having
+# this restriction, which will hopefully be released in a future release there
+#python = ">=3.8"
+python = ">=3.8,<4"
+numpy = ">=1.23.0"
+h5py = ">=3.7.0"
+pandas = ">=1.4.3"
+nglview = ">=3.0.3"
+ase = ">=3.22.1"
+mdtraj = "!=1.9.7,>=1.9.6"
+mrcfile = ">=1.3.0"
+plotly = ">=5.9.0"
+kaleido = "!=0.2.1.post1,>=0.2.1"
 
 [tool.poetry.dev-dependencies]
-pytest = "^7.1.2"
-pytest-cov = "^3.0.0"
-pylint = "^2.14.3"
-Sphinx = "^5.0.2"
-black = "^22.6.0"
-hypothesis = "^6.48.1"
-isort = "^5.10.1"
-sphinx-automodapi = "^0.14.1"
+pytest = ">=7.1.2"
+pytest-cov = ">=3.0.0"
+pylint = ">=2.14.3"
+Sphinx = ">=5.0.2"
+black = ">=22.6.0"
+hypothesis = ">=6.48.1"
+isort = ">=5.10.1"
+sphinx-automodapi = ">=0.14.1"
 
 [tool.poetry.scripts]
 error-analysis = "py4vasp.scripts.error_analysis:main"

diff --git a/src/py4vasp/__init__.py b/src/py4vasp/__init__.py
@@ -4,5 +4,5 @@
 from py4vasp._third_party.graph import plot
 from py4vasp._third_party.interactive import set_error_handling
 
-__version__ = "0.6.0"
+__version__ = "0.7.0"
 set_error_handling("Minimal")
diff --git a/src/py4vasp/_calculation.py b/src/py4vasp/_calculation.py
@@ -1,17 +1,5 @@
 # Copyright © VASP Software GmbH,
 # Licensed under the Apache License 2.0 (http://www.apache.org/licenses/LICENSE-2.0)
-"""Provide the tools to manage VASP calculations.
-
-This is the main user interface if you want to simply investigate the results of VASP
-calculations. Create a Calculation object associated with the VASP calculation that you
-run. Then you can access the properties of that calculation via the attributes of the
-object. For example you may use
-
->>> calc = Calculation.from_path("path_to_your_calculation")
->>> calc.dos.plot()         # to plot the density of states
->>> calc.magnetism.read()   # to read the magnetic moments
->>> calc.structure.print()  # to print the structure in a POSCAR format
-"""
 import inspect
 import pathlib
 
@@ -22,6 +10,19 @@
 class Calculation:
     """Manage access to input and output of VASP calculations.
 
+    This is the main user interface if you want to simply investigate the results of VASP
+    calculations. Create a Calculation object associated with the VASP calculation that you
+    run. Then you can access the properties of that calculation via the attributes of the
+    object.
+
+    Examples
+    --------
+
+    >>> calc = Calculation.from_path("path_to_your_calculation")
+    >>> calc.dos.plot()         # to plot the density of states
+    >>> calc.magnetism.read()   # to read the magnetic moments
+    >>> calc.structure.print()  # to print the structure in a POSCAR format
+
     Notes
     -----
     To create new instances, you should use the classmethod :meth:`from_path` or