LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-12-23 04:43:50 +01:00
Code Issues Releases Wiki Activity
292261dc2a
quantum_package/data
History
Manu 7f6e33b9be Merge branch 'master' of github.com:LCPQ/quantum_package 
Conflicts:
	src/AOs/aos.irp.f
	src/Dets/determinants.irp.f
	src/NEEDED_MODULES
2015-01-07 18:05:09 +01:00
..
basis Added MD5 key in AOs for check in MOs 2014-12-26 00:17:34 +01:00
cache Added README.rst in all directories 2014-04-03 16:23:27 +02:00
inputs Selection and perturbation work. Introduced new tests. 2014-05-24 02:39:18 +02:00
.gitignore Improved setup scripts to auto-install curl and m4 2014-10-23 22:40:21 +02:00
ezfio_defaults Merge branch 'master' of github.com:LCPQ/quantum_package 2015-01-07 18:05:09 +01:00
Makefile Improved setup scripts 2014-10-23 23:44:46 +02:00
periodic-table Added cc-pVDZ basis set and periodic table data 2014-08-13 16:00:52 +02:00
README.rst Added ocaml qp_run 2014-10-10 00:26:49 +02:00

README.rst 

====
Data
====


This directory contains all the data files needed for the Quantum Package.
These include:

* Input data for the test suites 
* Atomic basis sets
* List of built executables 

*Important*: EZFIO files are large and should not be tracked by git.

To avoid tracking large binary files with git, only the MD5 digests of the files
present in the directory are tracked. Input EZFIO files should be archived using the
``archive_ezfio.sh`` script. The name of the archive will be the md5 digest.

The new files are automatically downloaded if not present in the ``cache`` directory.