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Code Issues Releases Wiki Activity
1,076 Commits 6 Branches 5 Tags 93 MiB
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572 Commits

Author SHA1 Message Date
Thomas Applencourt
1c35435ea6 Fixing doc in double 2015-07-28 17:18:45 +02:00
Thomas Applencourt
97c0dcf40b Fix qp_install_module 2015-07-28 17:02:00 +02:00
Anthony Scemama
7e1dc45418 Minor changes 2015-07-28 16:58:41 +02:00
Thomas Applencourt
b97e337f4b Refortorisation of update_readme 2015-07-28 16:45:45 +02:00
Manu
608f1fd302 MRCC_Utils_new seems to work, but not sure 2015-07-28 16:41:02 +02:00
Anthony Scemama
c6e67d0df7 Merge OK 2015-07-24 11:48:56 +02:00
Anthony Scemama
95cf564898 Lowercase in ocaml 2015-07-24 11:23:54 +02:00
Manu
83c8b0c3f8 Merge branch 'master' of github.com:eginer/quantum_package 2015-07-20 14:39:58 +02:00
Manu
3e3c0567e1 MRCC is ok with selected excitation operators 2015-07-20 14:19:11 +02:00
Thomas Applencourt
582c608b3e REMOVE EZFIO_FILE/REAMD.rst 2015-07-16 15:50:26 +02:00
Thomas Applencourt
99444757b1 Epic merge for the doc... 2015-07-16 15:44:51 +02:00
Thomas Applencourt
ec9bb7fad8 Remove README.rst in Ezfio_file 2015-07-16 15:22:29 +02:00
Thomas Applencourt
d067773d3a Fix coherency 2015-07-16 15:20:31 +02:00
Thomas Applencourt
e195685c4b Going back to png 2015-07-16 14:25:20 +02:00
Thomas Applencourt
aa2166bf1e Beter error handler 2015-07-16 12:15:07 +02:00
Thomas Applencourt
c7c9243c21 Fix README and graphiz 2015-07-16 10:40:57 +02:00
Emmanuel Giner
cd95492768 Merge pull request #3 from LCPQ/master 
merge
 2015-07-15 14:16:17 +02:00
Manu
a08101a3b7 Pull ok 2015-07-15 14:04:56 +02:00
Manu
0b3f0e4af6 Trying to pull 2015-07-15 14:02:13 +02:00
Manu
69250d7a2e Minor modiffs 2015-07-15 14:01:06 +02:00
Thomas Applencourt
447b3b3523 Merge pull request #95 from TApplencourt/master 
New travis
 2015-07-15 13:25:46 +02:00
Thomas Applencourt
5bfc28b1f7 When uninstall module cleaning fist 2015-07-15 11:00:23 +02:00
Anthony Scemama
b6d8531583 Accelerated S^2 2015-07-14 01:06:28 +02:00
Emmanuel Giner
d9ebed61db Merge pull request #2 from scemama/master 
MRCC utils
 2015-07-13 18:31:05 +02:00
Anthony Scemama
05124ab5d4 Cleaned MRCC in MRCC_Utils 2015-07-13 18:00:38 +02:00
Manu
cc89da9db3 minor modiff in bitmasks.irp.f 2015-07-13 14:55:06 +02:00
Anthony Scemama
70423eb4f0 Corrected bug for CO2 in pseudopotentials 2015-07-07 16:25:17 +02:00
Anthony Scemama
58ada7058f Sort gitignore to avoid stupid conflicts 2015-07-04 00:11:06 +02:00
Anthony Scemama
01418be1c7 Merge branch 'master' of https://github.com/eginer/quantum_package into eginer-master 
Conflicts:
	ocaml/.gitignore
	plugins/CAS_SD/.gitignore
	plugins/CAS_SD/README.rst
	plugins/Full_CI/.gitignore
	plugins/Full_CI/README.rst
	plugins/Hartree_Fock/.gitignore
	plugins/MRCC/.gitignore
	plugins/MRCC/README.rst
	plugins/MRCC/mrcc_utils.irp.f
	plugins/Molden/.gitignore
	plugins/Molden/tree_dependency.png
	src/Determinants/.gitignore
	src/Determinants/README.rst
	src/Ezfio_files/README.rst
	src/Integrals_Monoelec/.gitignore
	src/MOGuess/.gitignore
 2015-07-03 23:56:32 +02:00
Manu
12e81de1c7 MRCC converges with tiny matrixes 2015-07-03 19:19:44 +02:00
Anthony Scemama
0aff5aa468 Pseudo-Corrected NaN in pseudo-potentials 2015-07-03 15:42:12 +02:00
Thomas Applencourt
cccc90ea1e Re add EZFIO_file/README.rst 2015-07-03 15:40:25 +02:00
Thomas Applencourt
23f03e252e Fix #92 2015-07-03 15:07:24 +02:00
Anthony Scemama
cc744730db Cleaned MRCC 2015-07-03 14:42:55 +02:00
Thomas Applencourt
028b56d040 Remove Ezfio_files/README.rst to git. Change to many time 2015-07-03 14:32:22 +02:00
Thomas Applencourt
f93eeac8e2 Realy fix #84 2015-07-03 12:35:24 +02:00
Thomas Applencourt
e91c676dd6 Merge pull request #24 from LCPQ/master 
Merge with eginer
 2015-07-03 12:24:01 +02:00
Thomas Applencourt
3d37e2895d Merge pull request #90 from eginer/master 
mrcc (var) is ok
 2015-07-03 12:14:53 +02:00
Thomas Applencourt
ef82cdf124 Remove 100 ligne, now generated by AO_Basis/EZFIO.cfg 2015-07-03 10:35:17 +02:00
Thomas Applencourt
5b24f53ab6 Workaround for ezfio bug 2015-07-02 18:51:08 +02:00
Thomas Applencourt
a94d3e0e95 AO provider 2015-07-02 16:52:34 +02:00
Thomas Applencourt
19ec3a7d3c Move electrons_ezfio.confing into EZFIO.cfg 2015-07-02 16:00:59 +02:00
Thomas Applencourt
30dcb63621 Move aos_ezfio.confing into EZFIO.cfg 2015-07-02 15:55:57 +02:00
Thomas Applencourt
0cf1ccf74e Fixe makefile for the ocaml to always update executable list 2015-07-02 10:08:04 +02:00
Thomas Applencourt
a67fd36524 Add Casino module 2015-07-02 09:55:41 +02:00
Manu
39db434f63 MRCC(PT2) converges 2015-07-02 00:45:36 +02:00
Anthony Scemama
66e7409980 QP_ROOT substitution in configure 2015-07-01 19:29:08 +02:00
Thomas Applencourt
22c5bea198 Fix cleaning module bug 2015-06-30 10:10:38 +02:00
Emmanuel Giner
b2617ea7fd Merge pull request #1 from LCPQ/master 
Update before merge
 2015-06-29 11:19:39 +02:00
Manu
ee81a80368 Beginning the merge with qp old 2015-06-29 10:35:29 +02:00
Thomas Applencourt
39aca82195 Modify gitignore 2015-06-25 16:52:08 +02:00
Thomas Applencourt
84178ec68c Maj doc for CID 2015-06-25 10:34:53 +02:00
Thomas Applencourt
ff8746c269 Fix bug with 2 provider for mo_label 2015-06-25 10:20:36 +02:00
Thomas Applencourt
17526b3d53 Fix tag in readme 2015-06-24 12:25:19 +02:00
Thomas Applencourt
95c7861cbc Fix #82 2015-06-24 11:34:03 +02:00
Thomas Applencourt
4205e42820 Fix maj tree 2015-06-24 10:51:49 +02:00
Thomas Applencourt
90bec251cb Rename module AOs MOs into {}_Basis 2015-06-24 10:32:12 +02:00
Thomas Applencourt
ac37c2dab8 Workaround for IRP bug 2015-06-24 09:02:22 +02:00
Thomas Applencourt
9dc586364d Remove file 2015-06-23 18:00:03 +02:00
Thomas Applencourt
b3676c43d0 OK 2015-06-23 14:19:54 +02:00
Thomas Applencourt
45054db18e Remove ezfio_config 2015-06-23 14:07:03 +02:00
Anthony Scemama
0cae555dc1 Cleaned aux_basis bug 2015-06-22 10:44:18 +02:00
Anthony Scemama
b0515ac93e qp_root tmp directory 2015-06-22 10:22:00 +02:00
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
4708a2d93c Move densityfit for bad raison 2015-06-18 10:23:48 +02:00
Thomas Applencourt
6a91e63cf3 Move into plugins 2015-06-17 18:23:56 +02:00
Thomas Applencourt
a0fada5676 Add suport of symlink in src 2015-06-17 18:16:14 +02:00
Thomas Applencourt
65085df038 Maj doc 2015-06-17 16:16:03 +02:00
Anthony Scemama
96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Thomas Applencourt
fbed320e83 Working ninja 2015-06-10 18:16:29 +02:00
Thomas Applencourt
c63f2117cf We can ninja in a module now 2015-06-10 15:46:04 +02:00
Anthony Scemama
0a72c3af4c Minor changes 2015-06-09 11:15:56 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Thomas Applencourt
58b683ea81 Fix import 2015-06-04 17:37:43 +02:00
Thomas Applencourt
62ef20c607 Cleaning but qp_ninja is now long... 2015-06-04 17:01:50 +02:00
Thomas Applencourt
2ecacdd18e Realy fix the readme... Maybe to mush 2015-06-04 12:15:54 +02:00
Thomas Applencourt
23921b3e08 Add mising tree 2015-06-04 12:10:48 +02:00
Thomas Applencourt
30df5835a1 update_readme.py and so one 2015-06-04 12:09:28 +02:00
Thomas Applencourt
81ca7f2545 Remove ASSUMPTIONS.rst. Put it direcly in README.rst 2015-06-04 11:17:01 +02:00
Thomas Applencourt
62595e5f25 Remove NEEDCHILDREN,inlcude and lib dir And move unit_test 2015-06-04 10:53:43 +02:00
Thomas Applencourt
6465b8e9fd Set_ezfio_module_energy for DDCI and CAS_SD and and a COMPILE_RUN.md tutorial 2015-06-03 18:33:35 +02:00
Thomas Applencourt
be114d1d88 BYE BYE MAKEFILE ninja ! 2015-06-03 17:52:41 +02:00
Thomas Applencourt
c63cbab3ee Fix include 2015-06-03 15:32:43 +02:00
Thomas Applencourt
e99034d3f9 Try to merge... 2015-06-03 14:03:11 +02:00
Thomas Applencourt
515020863c Add missing tree 2015-06-03 13:52:38 +02:00
Thomas Applencourt
8bf723dcfc Mega cleaning. 2015-06-02 18:17:59 +02:00
Thomas Applencourt
7396f2985f Modify some file 2015-06-02 15:47:24 +02:00
Anthony Scemama
e4942942eb Repaired Travis 2015-05-28 13:18:34 +02:00
Thomas Applencourt
5f0883c05c Fix cache_compile.py and ninja make all the binary 2015-05-28 12:03:14 +02:00
Anthony Scemama
0267780a19 Compiles with IRPF90/ninja 2015-05-28 01:22:02 +02:00
Thomas Applencourt
ba49beff36 Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +02:00
Anthony Scemama
80210ba8cc Repaired travis 2015-05-27 00:55:29 +02:00
Anthony Scemama
23a8215da3 Updated pseudo_grid 2015-05-26 23:35:35 +02:00
Anthony Scemama
1e12737e0e Changed pseudo_ao in EZFIO 2015-05-26 21:37:17 +02:00
Thomas Applencourt
af1acde61f Add Update_readme to ninja 2015-05-26 17:43:43 +02:00
Thomas Applencourt
9746c6df28 Add ninja instaler, First try travis 2015-05-26 10:42:21 +02:00
Thomas Applencourt
47b8ca4873 Ninja work now /tmp/ninja/ninja -v -d explain build_all_binary! 2015-05-25 18:40:20 +02:00
Anthony Scemama
54a1487abb Travis didn't compile 2015-05-21 11:41:10 +02:00
Thomas Applencourt
c392599f84 Still working on ninja 2015-05-21 11:30:15 +02:00
Anthony Scemama
23e3f5c5e8 Forgot file 2015-05-21 10:58:55 +02:00