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Expand file tree Collapse file tree Original file line number Diff line number Diff line change 2828 " - First you parse the output \n " ,
2929 " - must contain full basis set specification and a matrix of basis function coefficients\n " ,
3030 " \n " ,
31- " ```python \n " ,
31+ " ```\n " ,
3232 " ed = exatomic.myqmcode.Output('/path/to/my/output')\n " ,
3333 " ```\n " ,
34+ " \n " ,
3435 " - Inspect the parsed data. Does it look correct?\n " ,
3536 " \n " ,
36- " ```python \n " ,
37+ " ```\n " ,
3738 " ed.basis_set # houses primitive exponents, coefficients\n " ,
3839 " ed.momatrix # contains the basis function coefficients\n " ,
3940 " ed.basis_set_order # indices specifying full basis set order\n " ,
4041 " ```\n " ,
4142 " - `ed` is an Editor, an object that makes parsing files fun!\n " ,
4243 " - `ed` must be converted to a universe for the magic to happen\n " ,
4344 " \n " ,
44- " ```python \n " ,
45+ " ```\n " ,
4546 " uni = ed.to_universe()\n " ,
4647 " ```\n " ,
4748 " - A Universe has an add_molecular_orbitals method\n " ,
4849 " \n " ,
49- " ```python \n " ,
50+ " ```\n " ,
5051 " uni.add_molecular_orbitals? # to see all keyword arguments\n " ,
5152 " uni.add_molecular_orbitals() # tries to guess smart defaults\n " ,
5253 " ```\n " ,
6566 "cell_type" : " code" ,
6667 "execution_count" : 2 ,
6768 "metadata" : {
69+ "collapsed" : true ,
6870 "scrolled" : true
6971 },
7072 "outputs" : [],
426428 {
427429 "cell_type" : " code" ,
428430 "execution_count" : 8 ,
429- "metadata" : {},
431+ "metadata" : {
432+ "collapsed" : true
433+ },
430434 "outputs" : [],
431435 "source" : [
432436 " from exatomic import molcas\n " ,
494498 {
495499 "cell_type" : " code" ,
496500 "execution_count" : 11 ,
497- "metadata" : {},
501+ "metadata" : {
502+ "collapsed" : true
503+ },
498504 "outputs" : [],
499505 "source" : [
500506 " from exatomic import nwchem\n " ,
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