diff --git a/python/examples/ipython/interface_usage.ipynb b/python/examples/ipython/interface_usage.ipynb index e70f0871b..e716db7a9 100644 --- a/python/examples/ipython/interface_usage.ipynb +++ b/python/examples/ipython/interface_usage.ipynb @@ -1,515 +1,517 @@ { "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Using LAMMPS with iPython and Jupyter" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Installation" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n", - "2. Compile LAMMPS as a shared library and enable PNG support\n", + "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n", " ```bash\n", " cd $LAMMPS_DIR/src\n", - " python2 Make.py -m mpi -png -a file\n", + " python Make.py -m mpi -png -s exceptions -a file\n", " make mode=shlib auto\n", " ```\n", "\n", "3. Create a python virtualenv\n", " ```bash\n", " virtualenv testing\n", " source testing/bin/activate\n", " ```\n", "\n", "4. Inside the virtualenv install the lammps package\n", " ```\n", " (testing) cd $LAMMPS_DIR/python\n", " (testing) python install.py\n", " (testing) cd # move to your working directory\n", " ```\n", "\n", "5. Install jupyter and ipython in the virtualenv\n", " ```bash\n", " (testing) pip install ipython jupyter\n", " ```\n", "\n", "6. Run jupyter notebook\n", " ```bash\n", " (testing) jupyter notebook\n", " ```" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Example" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "from lammps import IPyLammps" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L = IPyLammps()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# 3d Lennard-Jones melt\n", "\n", "L.units(\"lj\")\n", "L.atom_style(\"atomic\")\n", "L.atom_modify(\"map array\")\n", "\n", "L.lattice(\"fcc\", 0.8442)\n", "L.region(\"box block\", 0, 4, 0, 4, 0, 4)\n", "L.create_box(1, \"box\")\n", "L.create_atoms(1, \"box\")\n", "L.mass(1, 1.0)\n", "\n", "L.velocity(\"all create\", 1.44, 87287, \"loop geom\")\n", "\n", "L.pair_style(\"lj/cut\", 2.5)\n", "L.pair_coeff(1, 1, 1.0, 1.0, 2.5)\n", "\n", "L.neighbor(0.3, \"bin\")\n", "L.neigh_modify(\"delay 0 every 20 check no\")\n", "\n", "L.fix(\"1 all nve\")\n", "\n", "L.variable(\"fx atom fx\")\n", "\n", "L.run(10)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.image(zoom=1)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Queries about LAMMPS simulation" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.system" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.system.natoms" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.communication" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.fixes" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.computes" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.dumps" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.groups" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Working with LAMMPS Variables" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"a index 2\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"t equal temp\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import sys\n", "\n", "if sys.version_info < (3, 0):\n", " # In Python 2 'print' is a restricted keyword, which is why you have to use the lmp_print function instead.\n", " x = float(L.lmp_print('\"${a}\"'))\n", "else:\n", " # In Python 3 the print function can be redefined.\n", " # x = float(L.print('\"${a}\"')\")\n", " \n", " # To avoid a syntax error in Python 2 executions of this notebook, this line is packed into an eval statement\n", " x = float(eval(\"L.print('\\\"${a}\\\"')\"))\n", "x" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['t'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.eval(\"v_t/2.0\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"b index a b c\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['b'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.eval(\"v_b\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['b'].definition" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"i loop 10\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['i'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.next(\"i\")\n", "L.variables['i'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.eval(\"ke\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Accessing Atom data" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "[x for x in dir(L.atoms[0]) if not x.startswith('__')]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].position" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].id" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].velocity" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].force" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].type" ] }, { - "cell_type": "markdown", + "cell_type": "code", + "execution_count": null, "metadata": {}, + "outputs": [], "source": [ "L.variables['fx'].value" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Accessing thermo data" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.runs" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.runs[0]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.runs[0].thermo" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.runs[0].thermo.Temp" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Saving session to as LAMMPS input file" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.write_script(\"in.output\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3" } }, "nbformat": 4, "nbformat_minor": 0 } diff --git a/python/examples/ipython/interface_usage_bonds.ipynb b/python/examples/ipython/interface_usage_bonds.ipynb index d34b992b8..f6a4adcb3 100644 --- a/python/examples/ipython/interface_usage_bonds.ipynb +++ b/python/examples/ipython/interface_usage_bonds.ipynb @@ -1,498 +1,498 @@ { "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Using LAMMPS with iPython and Jupyter" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Installation" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n", - "2. Compile LAMMPS as a shared library and enable PNG support\n", + "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n", " ```bash\n", " cd $LAMMPS_DIR/src\n", " make yes-molecule\n", - " python2 Make.py -m mpi -png -a file\n", + " python Make.py -m mpi -png -s exceptions -a file\n", " make mode=shlib auto\n", " ```\n", "\n", "3. Create a python virtualenv\n", " ```bash\n", " virtualenv testing\n", " source testing/bin/activate\n", " ```\n", "\n", "4. Inside the virtualenv install the lammps package\n", " ```\n", " (testing) cd $LAMMPS_DIR/python\n", " (testing) python install.py\n", " (testing) cd # move to your working directory\n", " ```\n", "\n", "5. Install jupyter and ipython in the virtualenv\n", " ```bash\n", " (testing) pip install ipython jupyter\n", " ```\n", "\n", "6. Run jupyter notebook\n", " ```bash\n", " (testing) jupyter notebook\n", " ```" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Example" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "from lammps import IPyLammps" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L = IPyLammps()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "# 2d circle of particles inside a box with LJ walls\n", "import math\n", "\n", "b = 0\n", "x = 50\n", "y = 20\n", "d = 20\n", "\n", "# careful not to slam into wall too hard\n", "\n", "v = 0.3\n", "w = 0.08\n", " \n", "L.units(\"lj\")\n", "L.dimension(2)\n", "L.atom_style(\"bond\")\n", "L.boundary(\"f f p\")\n", "\n", "L.lattice(\"hex\", 0.85)\n", "L.region(\"box\", \"block\", 0, x, 0, y, -0.5, 0.5)\n", "L.create_box(1, \"box\", \"bond/types\", 1, \"extra/bond/per/atom\", 6)\n", "L.region(\"circle\", \"sphere\", d/2.0+1.0, d/2.0/math.sqrt(3.0)+1, 0.0, d/2.0)\n", "L.create_atoms(1, \"region\", \"circle\")\n", "L.mass(1, 1.0)\n", "\n", "L.velocity(\"all create 0.5 87287 loop geom\")\n", "L.velocity(\"all set\", v, w, 0, \"sum yes\")\n", "\n", "L.pair_style(\"lj/cut\", 2.5)\n", "L.pair_coeff(1, 1, 10.0, 1.0, 2.5)\n", "\n", "L.bond_style(\"harmonic\")\n", "L.bond_coeff(1, 10.0, 1.2)\n", "\n", "L.create_bonds(\"all\", \"all\", 1, 1.0, 1.5)\n", "\n", "L.neighbor(0.3, \"bin\")\n", "L.neigh_modify(\"delay\", 0, \"every\", 1, \"check yes\")\n", "\n", "L.fix(1, \"all\", \"nve\")\n", "\n", "L.fix(2, \"all wall/lj93 xlo 0.0 1 1 2.5 xhi\", x, \"1 1 2.5\")\n", "L.fix(3, \"all wall/lj93 ylo 0.0 1 1 2.5 yhi\", y, \"1 1 2.5\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.image(zoom=1.8)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.thermo_style(\"custom step temp epair press\")\n", "L.thermo(100)\n", "output = L.run(40000)\n", "L.image(zoom=1.8)" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Queries about LAMMPS simulation" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.system" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.system.natoms" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.system.nbonds" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.system.nbondtypes" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.communication" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.fixes" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.computes" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.dumps" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.groups" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Working with LAMMPS Variables" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"a index 2\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"t equal temp\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import sys\n", "\n", "if sys.version_info < (3, 0):\n", " # In Python 2 'print' is a restricted keyword, which is why you have to use the lmp_print function instead.\n", " x = float(L.lmp_print('\"${a}\"'))\n", "else:\n", " # In Python 3 the print function can be redefined.\n", " # x = float(L.print('\"${a}\"')\")\n", " \n", " # To avoid a syntax error in Python 2 executions of this notebook, this line is packed into an eval statement\n", " x = float(eval(\"L.print('\\\"${a}\\\"')\"))\n", "x" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['t'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.eval(\"v_t/2.0\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"b index a b c\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['b'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.eval(\"v_b\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['b'].definition" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variable(\"i loop 10\")" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.variables['i'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.next(\"i\")\n", "L.variables['i'].value" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.eval(\"ke\")" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Accessing Atom data" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "[x for x in dir(L.atoms[0]) if not x.startswith('__')]" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].position" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].id" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].velocity" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].force" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.atoms[0].type" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3" } }, "nbformat": 4, "nbformat_minor": 0 } diff --git a/python/examples/ipython/simple.ipynb b/python/examples/ipython/simple.ipynb index 0a585629d..838288432 100644 --- a/python/examples/ipython/simple.ipynb +++ b/python/examples/ipython/simple.ipynb @@ -1,152 +1,152 @@ { "cells": [ { "cell_type": "markdown", "metadata": {}, "source": [ "# Using LAMMPS with iPython and Jupyter" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "LAMMPS can be run interactively using iPython easily. This tutorial shows how to set this up." ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Installation" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "1. Download the latest version of LAMMPS into a folder (we will calls this `$LAMMPS_DIR` from now on)\n", - "2. Compile LAMMPS as a shared library and enable PNG support\n", + "2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n", " ```bash\n", " cd $LAMMPS_DIR/src\n", - " python2 Make.py -m mpi -png -a file\n", + " python Make.py -m mpi -png -s exceptions -a file\n", " make mode=shlib auto\n", " ```\n", "\n", "3. Create a python virtualenv\n", " ```bash\n", " virtualenv testing\n", " source testing/bin/activate\n", " ```\n", "\n", "4. Inside the virtualenv install the lammps package\n", " ```\n", " (testing) cd $LAMMPS_DIR/python\n", " (testing) python install.py\n", " (testing) cd # move to your working directory\n", " ```\n", "\n", "5. Install jupyter and ipython in the virtualenv\n", " ```bash\n", " (testing) pip install ipython jupyter\n", " ```\n", "\n", "6. Run jupyter notebook\n", " ```bash\n", " (testing) jupyter notebook\n", " ```" ] }, { "cell_type": "markdown", "metadata": {}, "source": [ "## Example" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "from lammps import IPyLammps" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L = IPyLammps()" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "import math\n", "\n", "# 3d Lennard-Jones melt\n", "\n", "L.units(\"lj\")\n", "L.atom_style(\"atomic\")\n", "L.atom_modify(\"map array\")\n", "\n", "L.lattice(\"fcc\", 0.8442)\n", "L.region(\"box\", \"block\", 0, 4, 0, 4, 0, 4)\n", "L.create_box(1, \"box\")\n", "L.create_atoms(1, \"box\")\n", "L.mass(1, 1.0)\n", "\n", "L.velocity(\"all\", \"create\", 1.44, 87287, \"loop geom\")\n", "\n", "L.pair_style(\"lj/cut\", 2.5)\n", "L.pair_coeff(1, 1, 1.0, 1.0, 2.5)\n", "\n", "L.neighbor(0.3, \"bin\")\n", "L.neigh_modify(\"delay\", 0, \"every\", 20, \"check no\")\n", "\n", "L.fix(\"1 all nve\")\n", "\n", "L.variable(\"fx atom fx\")\n", "\n", "L.info(\"all\")\n", "\n", "L.run(10)" ] }, { "cell_type": "code", "execution_count": null, "metadata": {}, "outputs": [], "source": [ "L.image(zoom=1.0)" ] } ], "metadata": { "kernelspec": { "display_name": "Python 3", "language": "python", "name": "python3" }, "language_info": { "codemirror_mode": { "name": "ipython", "version": 3 }, "file_extension": ".py", "mimetype": "text/x-python", "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3" } }, "nbformat": 4, "nbformat_minor": 0 }