diff --git a/website/examples/getting_started.ipynb b/website/examples/getting_started.ipynb index 2221595..cee4db0 100644 --- a/website/examples/getting_started.ipynb +++ b/website/examples/getting_started.ipynb @@ -37,6 +37,10 @@ "metadata": {}, "outputs": [], "source": [ + "## Install the AtomDB package\n", + "## prefer to use the release from PyPI\n", + "#! pip install qc-AtomDB\n", + "## alternatively, install the development version from GitHub\n", "# ! python -m pip install git+https://github.com/theochem/AtomDB.git" ] }, @@ -114,7 +118,7 @@ } ], "source": [ - "%%bash \n", + "%%bash\n", "c_0_3_json_output=$(python -m atomdb -q slater C 0 3)\n", "\n", "# Define an array of keys\n", @@ -159,7 +163,7 @@ "source": [ "from atomdb import load\n", "\n", - "c_slater = load(elem='C', charge=0, mult=3, dataset='slater')" + "c_slater = load(elem=\"C\", charge=0, mult=3, dataset=\"slater\")" ] }, { @@ -268,10 +272,10 @@ "import numpy as np\n", "\n", "# Define a uniform radial grid and evaluate the density\n", - "rad_grid = np.linspace(0., 6., num=100)\n", + "rad_grid = np.linspace(0.0, 6.0, num=100)\n", "# density and kinetic energy density functions (total)\n", - "dens_spline = c_slater.dens_func(spin='t',log=True)\n", - "ked_spline = c_slater.ked_func(spin='t')\n", + "dens_spline = c_slater.dens_func(spin=\"t\", log=True)\n", + "ked_spline = c_slater.ked_func(spin=\"t\")\n", "\n", "dens = dens_spline(rad_grid)\n", "ked = ked_spline(rad_grid)\n", @@ -311,14 +315,14 @@ "ax1 = fig.add_subplot(121)\n", "ax2 = fig.add_subplot(122)\n", "\n", - "ax1.plot(rad_grid, dens, '-r', linewidth=2)\n", + "ax1.plot(rad_grid, dens, \"-r\", linewidth=2)\n", "ax1.set(xlabel=\"Radial distance [Bohr]\", ylabel=\"Density [Bohr$^{-3}$]\")\n", - "ax1.set_yscale('log')\n", + "ax1.set_yscale(\"log\")\n", "ax1.set_ylim(top=1000, bottom=0.00001)\n", - "ax1.set_xlim(left=0., right=6)\n", - "ax1.set_title(f'Spherically averaged density')\n", + "ax1.set_xlim(left=0.0, right=6)\n", + "ax1.set_title(f\"Spherically averaged density\")\n", "\n", - "ax2.plot(rad_grid, ked, '-b', linewidth=2)\n", + "ax2.plot(rad_grid, ked, \"-b\", linewidth=2)\n", "ax2.set(xlabel=\"Radial distance [Bohr]\", ylabel=\"KED E$_{h}$ Bohr$^{-3}$\")\n", "plt.show()" ] @@ -354,7 +358,7 @@ ], "source": [ "# Dumping Data to a JSON string\n", - "c_slater_json= c_slater.to_json()\n", + "c_slater_json = c_slater.to_json()\n", "\n", "# Print the first 90 characters of the JSON string\n", "print(c_slater_json[:90])" diff --git a/website/examples/hello_atomdb.ipynb b/website/examples/hello_atomdb.ipynb index e6a8529..cb1c026 100644 --- a/website/examples/hello_atomdb.ipynb +++ b/website/examples/hello_atomdb.ipynb @@ -48,9 +48,15 @@ "metadata": {}, "outputs": [], "source": [ + "# # Install packages in Google Colab.\n", + "# # Don't run this cell if packages/data is already in your environment\n", "# ! pip install git+https://github.com/theochem/iodata.git\n", "# ! pip install git+https://github.com/theochem/grid.git\n", - "# ! pip install git+https://github.com/theochem/AtomDB.git@dev" + "## Install the AtomDB package\n", + "## prefer to use the release from PyPI\n", + "#! pip install qc-AtomDB\n", + "## alternatively, install the development version from GitHub\n", + "# ! python -m pip install git+https://github.com/theochem/AtomDB.git" ] }, { diff --git a/website/examples/promolecule_intro.ipynb b/website/examples/promolecule_intro.ipynb index b15d8f9..91e7a70 100644 --- a/website/examples/promolecule_intro.ipynb +++ b/website/examples/promolecule_intro.ipynb @@ -21,6 +21,10 @@ "metadata": {}, "outputs": [], "source": [ + "## Install the AtomDB package\n", + "## prefer to use the release from PyPI\n", + "#! pip install qc-AtomDB\n", + "## alternatively, install the development version from GitHub\n", "# ! python -m pip install git+https://github.com/theochem/AtomDB.git" ] }, diff --git a/website/examples/promolecule_nci.ipynb b/website/examples/promolecule_nci.ipynb index 812c281..17b27af 100644 --- a/website/examples/promolecule_nci.ipynb +++ b/website/examples/promolecule_nci.ipynb @@ -30,6 +30,10 @@ "# # Don't run this cell if packages/data is already in your environment\n", "# ! pip install git+https://github.com/theochem/iodata.git\n", "# ! pip install git+https://github.com/theochem/grid.git\n", + "## Install the AtomDB package\n", + "## prefer to use the release from PyPI\n", + "#! pip install qc-AtomDB\n", + "## alternatively, install the development version from GitHub\n", "# ! python -m pip install git+https://github.com/theochem/AtomDB.git\n", "\n", "# # Download the example files\n",