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Remove Make.py reference in PyLammps examples

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Also fixes some regressions due to command syntax changes
This commit is contained in:
Richard Berger
2017-07-31 13:56:20 -06:00
parent 71553cf732
commit d3169eeab3
6 changed files with 165 additions and 1049 deletions
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43
python/examples/pylammps/interface_usage.ipynb
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@ -29,8 +29,7 @@
"2. Compile LAMMPS as a shared library and enable exceptions and PNG support\n",
" ```bash\n",
" cd $LAMMPS_DIR/src\n",
" python Make.py -m mpi -png -s exceptions -a file\n",
" make mode=shlib auto\n",
" make mpi mode=shlib LMP_INC=\"-DLAMMPS_PNG -DLAMMPS_EXCEPTIONS\" JPG_LIB=\"-lpng\"\n",
" ```\n",
"\n",
"3. Create a python virtualenv\n",
@ -67,7 +66,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"from lammps import IPyLammps"
@ -204,7 +205,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"L.variable(\"a index 2\")"
@ -222,7 +225,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"L.variable(\"t equal temp\")"
@ -278,7 +283,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"L.variable(\"b index a b c\")"
@ -314,7 +321,9 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"L.variable(\"i loop 10\")"
@ -467,7 +476,7 @@
"metadata": {},
"outputs": [],
"source": [
"L.runs[0].thermo.Temp"
"L.runs[0].thermo"
]
},
{
@ -480,12 +489,23 @@
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"metadata": {
"collapsed": true
},
"outputs": [],
"source": [
"L.write_script(\"in.output\")"
]
},
{
"cell_type": "code",
"execution_count": null,
"metadata": {},
"outputs": [],
"source": [
"dir(L.runs[0].thermo)"
]
},
{
"cell_type": "code",
"execution_count": null,
@ -509,9 +529,10 @@
"mimetype": "text/x-python",
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3"
"pygments_lexer": "ipython3",
"version": "3.6.2"
}
},
"nbformat": 4,
"nbformat_minor": 0
"nbformat_minor": 1
}