comp-chem/cp2k
1
0
Fork 0
mirror of https://github.com/cp2k/cp2k.git synced 2026-07-21 06:25:15 -04:00
Code Issues Projects Releases Packages Wiki Activity Actions
No description
17353 commits 34 branches 26 tags 443 MiB
Find a file
Tiziano Müller be9e0109dc LICENSE: initial commit 
GitHub parses the license file and displays license information directly in the project and in listings only if present
2018-10-02 16:53:44 +02:00
arch Update PSI regression tester to GFortran 7.3.0 and libxc 4.2.3 2018-09-30 12:45:10 +00:00
data BASIS_pob-TZVP: fix misplaced 0 2018-03-19 15:27:38 +00:00
makefiles Makefile: Pass -nogit to do_regtest. 2018-09-23 20:41:37 +00:00
src conventions 2018-09-28 14:13:49 +00:00
tests Adjust tolerance 2018-09-30 12:41:18 +00:00
tools Docker: Exclude some more dirs from rsync. 2018-09-23 20:40:56 +00:00
.dockerignore Add Dockerfiles 2017-07-26 15:06:00 +00:00
.gitignore gitignore: add declarations from gitignore.io 2018-10-02 16:43:42 +02:00
COPYRIGHT update to 2018 2018-01-01 02:06:15 +00:00
INSTALL Document new SIRIUS and JSON flags. 2018-08-08 09:59:38 +00:00
LICENSE LICENSE: initial commit 2018-10-02 16:53:44 +02:00
README Move infra to tools/docker 2018-04-25 18:07:36 +00:00

README 

This is the CP2K software suite

 * COPYRIGHT: The license of under which CP2K can be distributed
 * INSTALL: How to set up the program (mainly how to compile it)
 * README: This file
 * arch: Definitions for different architectures/compilers
 * makefiles: The one and only Makefile
 * src: The source code
 * tests: Inputs for regression tests
 * tools: Mixed collection of useful scripts related to cp2k
 * data: Simulation parameters e.g. basis sets and pseudopotentials

Additional directories created during build process:
 * lib: Libraries built during compilation
 * obj: Objects and other intermediate compilation-time files
 * exe: Where the executables will be located

--
For more information go to: https://www.cp2k.org