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corrected first recipe
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ekwan committed Jul 26, 2021
1 parent e947492 commit 841998c
Showing 1 changed file with 3 additions and 2 deletions.
5 changes: 3 additions & 2 deletions docs/recipe_01.rst
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,8 @@ Reading and Writing Gaussian Files

- ``import cctk`` is assumed.
- Statements like ``file.title == "title"`` or ``assert molecule.num_atoms() == 31``
indicate what you would see if you printed the fields.
indicate what you would see if you printed the fields. They are not meant to
be typed in directly.

"""""""""""""""""""""""""""""
Reading a Gaussian Input File
Expand All @@ -22,7 +23,7 @@ Reading a Gaussian Input File

# what's in the file object
file.route_card == "#p opt freq=noraman m062x/6-31g(d) scrf=(smd,solvent=diethylether)"
file.job_types == [cctk.JobType.OPT, cctk.JobType.FREQ, cctk.JobType.SP]
file.job_types == [cctk.GaussianJob.GaussianJobType.OPT, cctk.GaussianJob.GaussianJobType.FREQ, cctk.GaussianJob.GaussianJobType.SP]
file.link0 == {"mem": "1GB", "chk": "test.chk"}
file.title == "title"
file.footer == None
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