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Updates JSON examples to loadable
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dgasmith committed Oct 10, 2017
1 parent 6661799 commit fc8ff35
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Showing 3 changed files with 6 additions and 0 deletions.
2 changes: 2 additions & 0 deletions topology/bagel_json.json
Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
{
"geometry" : [
{"atom" :"C", "xyz" : [ -1.20433891360, 0.54285096106, -0.04748199659] },
{"atom" :"C", "xyz" : [ -1.20543291352, -0.83826393986, 0.12432899108] },
Expand All @@ -12,3 +13,4 @@
{"atom" :"H", "xyz" : [ 2.13410684690, 1.07591292282, -0.12500599103] },
{"atom" :"H", "xyz" : [ -0.00000000000, 2.29608983528, -0.28688797942] }
]
}
2 changes: 2 additions & 0 deletions topology/bagel_json2.json
Original file line number Diff line number Diff line change
@@ -1,7 +1,9 @@
{
"geometry" : [
{ "atom" : "Cu", "xyz" : [ 0.000000, 0.000000, 0.000000]},
{ "atom" : "H", "xyz" : [ 0.000000, 0.000000, -1.560000],
"basis" : "cc-pvtz"},
{ "atom" : "H", "xyz" : [ 0.000000, 0.000000, 1.560000],
"basis" : "cc-pvtz"}
]
}
2 changes: 2 additions & 0 deletions topology/nwchem_json.json
Original file line number Diff line number Diff line change
@@ -1,3 +1,4 @@
{
"molecule": {
"atoms": [
{
Expand Down Expand Up @@ -48,3 +49,4 @@
"groupname": "C1"
}
}
}

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