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3,330 Commits 6 Branches 5 Tags 93 MiB
314e98a0d1
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569 Commits

Author SHA1 Message Date
Thomas Applencourt
314e98a0d1 Little refractoring (#88) 
* Fix header

* little refractoring

* Follow good bash rules

* Update ifort.cfg

* One liners
 2019-01-09 16:00:56 +01:00
Anthony Scemama
bca983cd84 Updated scripts 2019-01-08 18:16:50 +01:00
Anthony Scemama
62f0d2fc52 Doc 2019-01-08 11:10:41 +01:00
Anthony Scemama
9aee7fab76 Added FCI tests 2019-01-07 16:16:56 +01:00
Anthony Scemama
c48b0fa6f7 Merge branch 'toto' of git://github.com/eginer/quantum_package 2019-01-07 01:43:56 +01:00
Anthony Scemama
f88bbbf11a Documentation 2019-01-07 00:39:54 +01:00
Anthony Scemama
61bc71a1c6 Shortened tests for Travis 2019-01-07 00:25:08 +01:00
Emmanuel Giner
6c9d4c3e21 Merge branch 'master' of https://github.com/scemama/quantum_package into scemama-master 2019-01-06 20:45:13 +01:00
Anthony Scemama
beddd31c60 Rename one_e and two_e 2019-01-05 02:58:15 +01:00
Anthony Scemama
a85f1212f3 A lot of renaming 2019-01-05 01:58:19 +01:00
Anthony Scemama
af55bf49a1 A lot of renaming 2019-01-05 01:11:55 +01:00
Thomas Applencourt
3c6942c690 Add new IO point for better restarting (#86) 
* Add new IO point for beter restarting

* Fix configure for bats

* Fix missing file. Standardize the way to construct hamiltonien

* Do not provide *_pseudo_integral if not needed. Remove false dependency in the dataflow graph

* Add automatic generation of provider for disk_acess

* Fix naming of provider from Disk_acess

* Fix diskacess generation

* Remove spurious files

* Change logic in naming

* Add more layer of io for ao_one_e_integrals

* Add IO layer for MO one e fix AO one

* Why not...

* Update configure
 2019-01-04 22:57:29 +01:00
Anthony Scemama
d2179f5fab Fixed travis 2019-01-04 19:14:46 +01:00
Emmanuel Giner
15c15a65f7 merge with Toto 2019-01-04 16:42:55 +01:00
Anthony Scemama
c297dbef83 qp_test can run only one test 2019-01-04 03:21:42 +01:00
Emmanuel Giner
7d5b24f404 modified qp_e_conv_fci for pdf 2019-01-04 02:18:54 +01:00
Emmanuel Giner
d924386eed added qp_e_conv_fci and print_e_conv.irp.f 2019-01-04 02:17:55 +01:00
Anthony Scemama
c7894e3419
Toto (#84) 
* minor changes in README.rst of many src files

* added ROHF_b2.gms.out

* modified some scripts

* modified README.rst

* modifs in docs/intro

* added qp_e_conv_fci

* changed the doc

* added some README.rst

* modifs in docs

* introduced the sgn grids

* added 21.rsks.bats
 2019-01-02 21:48:54 +01:00
Emmanuel Giner
6d808df0a0 changed the doc 2018-12-29 16:04:53 +01:00
Emmanuel Giner
814613fe7b added qp_e_conv_fci 2018-12-29 15:24:35 +01:00
Anthony Scemama
3974f18dcd Added many test files 2018-12-28 16:09:36 +01:00
Emmanuel Giner
55eb3a8301 modified some scripts 2018-12-28 15:08:07 +01:00
Emmanuel Giner
6e0a411d6b added ROHF_b2.gms.out 2018-12-28 15:08:07 +01:00
Emmanuel Giner
8ce4d462c8 minor changes in README.rst of many src files 2018-12-28 15:08:07 +01:00
Anthony Scemama
aa48b24f0d Moved qp_plugins 2018-12-28 15:06:27 +01:00
Anthony Scemama
e4b1f333dc Updated tests 2018-12-25 10:55:40 +01:00
Anthony Scemama
3b2a2f66ca plugins file in docs 2018-12-25 10:32:28 +01:00
Anthony Scemama
414df84781 Installation of external plugin works 2018-12-21 18:35:56 +01:00
Anthony Scemama
e9e768877d Cleaning scripts 2018-12-21 18:00:47 +01:00
Anthony Scemama
7409eefcc6 Fixed gitignore 2018-12-21 17:39:45 +01:00
Anthony Scemama
8b959ec696 Moved bats files and added qp_test. Need to change travis 2018-12-21 16:34:04 +01:00
Anthony Scemama
3e78803d61 Added qp_plugins list -q 2018-12-21 15:19:28 +01:00
Anthony Scemama
d7856dcaa7 Added repository to qp_plugins create 2018-12-21 15:13:33 +01:00
Anthony Scemama
a7df8e6014 Fixed qp_plugins 2018-12-21 15:05:27 +01:00
Anthony Scemama
69f98a8160 qp_plugins improved 2018-12-21 12:47:50 +01:00
Anthony Scemama
485dcb83b0 qp_plugins works 2018-12-21 11:41:28 +01:00
Anthony Scemama
3194178dd2 Removed uppercases in filenames 2018-12-18 16:52:15 +01:00
Anthony Scemama
218f808554 Env variables in build.ninja 2018-12-14 10:23:59 +01:00
Anthony Scemama
8eed3cc30f Check memory 2018-12-13 16:54:28 +01:00
Thomas Applencourt
0cfef83090 Fix a few things (#76) 
* Check if EZFIO is installed when sourcing qp.rc. Maybe need to be done elsewhere

* Better message for f77zmq

* Add better error message for Opam (tell people to install ocaml)

* Better message for Opam location

* Ezfio.sh is not an executable

* Fix qp_modul install with the new pluging hierachy

* Port back the LIB fixe

* Add bats install script for test (How travis was working?)

* Update travis

* Fix important output problem

* Update configure

* Update quantum_package.rc.default
 2018-12-09 17:49:26 +01:00
Anthony Scemama
8f294a6b80 More verbose ZMQ errors 2018-11-28 11:03:10 +01:00
Anthony Scemama
e598cd1488 Added qp_srun and qp_mpirun 2018-11-27 00:04:34 +01:00
Anthony Scemama
d7f7b8ca52 Modified qp_export_as_tgz 2018-11-26 23:05:14 +01:00
Anthony Scemama
8f89e3d239
Nocurl (#75) 
* Documentation

* Improved qp_set_frozen_core

* Changed all ishft

* New install script OK

* Variable level shift in HF
 2018-11-20 11:33:07 +01:00
Anthony Scemama
bf68146dc5 make_binary.sh 2018-10-29 16:36:09 +01:00
Anthony Scemama
9f756a51bd make_static 2018-10-29 16:29:40 +01:00
Anthony Scemama
7a0a14854a Modified build_static 2018-10-24 18:36:39 +02:00
Anthony Scemama
cadb6a74dc Minor change in static 2018-10-24 12:14:49 +02:00
Anthony Scemama
ff37982d15 A lot of cleaning 2018-10-19 17:08:38 +02:00
Anthony Scemama
5b6067ea2f Cleaning plugins 2018-10-19 11:32:58 +02:00