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Merge pull request #57 from psi4/loriab-patch-2
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update install directions
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dgasmith authored May 16, 2018
2 parents e3611d0 + 79935f8 commit 93e5de3
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26 changes: 18 additions & 8 deletions README.md
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<a href="https://codecov.io/gh/psi4/psi4numpy"> <img src="https://codecov.io/gh/psi4/psi4numpy/branch/master/graph/badge.svg" /></a>
<a href="https://opensource.org/licenses/BSD-3-Clause"><img src="https://img.shields.io/badge/License-BSD%203--Clause-blue.svg" /></a>
<br>
<a href="#"> <img src="https://img.shields.io/github/release/psi4/psi4numpy.svg" /></a>
<a href="#"> <img src="https://img.shields.io/github/commits-since/psi4/psi4numpy/latest.svg" /></a>
<a href="#"> <img src="https://img.shields.io/github/release-date/psi4/psi4numpy.svg" /></a>
<a href="#"> <img src="https://img.shields.io/github/commit-activity/y/psi4/psi4numpy.svg" /></a>
<br>
</p>

---
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# Have Psi4conda installer (http://psicode.org/downloads.html)
>>> bash psi4conda-{various}.sh
# Check `psi4` command in path; adjust path if needed
# **IF** using DFT tutorials,
>>> conda update psi4 -c psi4/label/dev
# **IF** using DFT tutorials (or a few newer specialized integrals), after above, create a separate environment within for newer psi4:
>>> conda create -n p4env psi4 -c psi4/label/dev
>>> source activate p4env
```
* Option 2 (easy): Download Conda package according to [instructions](http://psicode.org/psi4manual/1.1/conda.html#how-to-install-a-psi4-binary-into-an-ana-miniconda-distribution)
```
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>>> bash
>>> source activate p4env
# Check `psi4` command in path; adjust path if needed
# **IF** using DFT tutorials,
>>> conda update psi4 -c psi4/label/dev
# **IF** using DFT tutorials (or a few newer specialized integrals), replace above line with this:
>>> conda create -n p4env psi4 -c psi4/label/dev
```
* Option 3 (medium): [Clone source](https://github.com/psi4/psi4) and [compile](https://github.com/psi4/psi4/blob/master/CMakeLists.txt#L16-L123) according to [instructions](http://psicode.org/psi4manual/master/build_faq.html#configuring-building-and-installing-psifour-via-source)
* Option 3 (medium): [Clone source](https://github.com/psi4/psi4) and [compile](https://github.com/psi4/psi4/blob/master/CMakeLists.txt#L16-L143) according to [instructions](http://psicode.org/psi4manual/master/build_faq.html#configuring-building-and-installing-psifour-via-source)
```
# Get Psi4 source
>>> git clone https://github.com/psi4/psi4.git
>>> git checkout v1.1
>>> cmake -H. -Bobjdir -Doption=value ...
>>> cd objdir && make -j`getconf _NPROCESSORS_ONLN`
# Find `psi4` command at objdir/stage/<TAB>/<TAB>/.../bin/psi4; adjust path if needed
# **IF** using DFT tutorials,
# **IF** using DFT tutorials (or a few newer specialized integrals), replace above line with this:
>>> git checkout master
# `make` again
```
3. [Python](https://python.org) 2.7+ (incl. w/ Psi4 Options 1 & 2)
4. [NumPy](http://www.numpy.org) 1.7.2+ (incl. w/ Psi4 Options 1 & 2)
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detail
[here](https://github.com/psi4/psi4numpy/tree/master/Tutorials#interactive-tutorials).

### Psi4 v1.1
### Psi4 v1.1 (c. May 2017)
This repostitory has recently been updated to be compatible with Psi4 version 1.1.
Please see the `v1.0` branch for a Psi4 v1.0 compliant Psi4NumPy version.

### Psi4 v1.2 (c. May 2018)
This reposititory is fully compatible with the upcoming Psi4 version 1.2.
In fact (for a while), if you use v1.2, there's no need to worry if your Psi4 has
all the features to run all the reference implementations and tutorials.

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