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update README
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Victor H. Chavez committed Mar 5, 2020
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Expand Up @@ -16,13 +16,12 @@ Molecular visualization in Jupyter.<br><br>

### Features:
Geometry
Volumes (Density, MOs, ESP)
Volumes from Cube Files

### Supports:
xyz files
Psi4 geometries
QCElemental molecules
Cube files

### Installation
* git:
Expand All @@ -49,31 +48,17 @@ Cube files
```
import moly
fig = moly.Figure()
fig.add_molecule("xyz", file='/caffeine.xyz')
molecule = moly.Molecule.from_file("caffeine.xyz")
fig.add_molecule("caffeine", molecule)
fig.show()
```
#### Produces
<img src="/media/caffeine.png" alt="caffeine" height=300> <br>
<br>
* ### Basic Cube file
*Geometry and volumentric information can extracted from cube files.*
```
fig = moly.Figure()
fig.add_molecule("Cube", file='orbitals.cube')
fig.add_blob(iso=0.05)
fig.show()
```
#### Produces
<img src="/media/formaldehyde.png" alt="formal" height=300> <br>
* ### Basic Layering
*Geometries can be brought from different sources and be thrown in the same figure*
```
#Implementation with QCArchive
#Molecules from QCArchive

import qcportal as ptl
client = ptl.FractalClient()
Expand All @@ -86,14 +71,10 @@ ammonia_dimer = dimers.loc['Ammonia Dimer', 'molecule'][0]
#Different surfaces are available.
#Resolution can be increased if saving figure is desired.
fig = moly.Figure(figsize=(800,800), surface="shiny")
fig.add_molecule("QC", molecule=ammonia_dimer)
fig.add_molecule("xyz", file='bucky.xyz')
fig.add_molecule("dimer", ammonia_dimer)
fig.add_molecule("bucky ball", moly.Molecue.from_file("bucky.xyz"))
fig.show()
```
#### Produces
<img src="/media/bucky.png" alt="bucky" height=300> <br>
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