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Code Issues Releases Wiki Activity
2,033 Commits 6 Branches 5 Tags 93 MiB
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460 Commits

Author SHA1 Message Date
Anthony Scemama
9548cf14d4 Work on QMC=Chem interface 2015-06-21 23:08:18 +02:00
Thomas Applencourt
5d5c93ff78 Try Travis cache 2015-06-19 19:13:35 +02:00
Thomas Applencourt
a07312b077 Update doc 2015-06-19 18:58:36 +02:00
Thomas Applencourt
c6128f7a22 Fix ei_handler ocaml_global 2015-06-19 10:32:19 +02:00
Thomas Applencourt
93eafd009d Update the EZFIO.cfg with the new keyword 2015-06-18 15:04:44 +02:00
Thomas Applencourt
40b949f47a Cleaning the test 2015-06-18 12:08:28 +02:00
Thomas Applencourt
1b3a15c794 Fix create_exetuables to flow symlink 2015-06-18 11:20:52 +02:00
Thomas Applencourt
abbcb3195a Change global variable 2015-06-18 11:11:14 +02:00
Thomas Applencourt
4eb38cf1e5 Add qp_path.py and change module_handler acordingly 2015-06-18 10:21:37 +02:00
Thomas Applencourt
dbbe9da571 First travis module 2015-06-17 19:00:31 +02:00
Thomas Applencourt
a0fada5676 Add suport of symlink in src 2015-06-17 18:16:14 +02:00
Anthony Scemama
96a16cc46e Little changes 2015-06-11 16:25:35 +02:00
Thomas Applencourt
723566193b Creating ninja global everytime 2015-06-11 16:03:05 +02:00
Thomas Applencourt
b99679041e Cleaning compile.py 2015-06-11 15:47:27 +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
Thomas Applencourt
b29219aa69 Fix typo 2015-06-10 13:46:53 +02:00
Thomas Applencourt
94f84eabe8 Fix qp_create_ninja 2015-06-10 13:29:11 +02:00
Thomas Applencourt
137974a31f Merge pull request #18 from LCPQ/master 
merge 2
 2015-06-10 12:33:49 +02:00
Anthony Scemama
53c50f572d build.ninja back in IRPF90_temp 2015-06-10 12:26:16 +02:00
Thomas Applencourt
3480ba8b19 Beter ninja 2015-06-10 10:51:29 +02:00
Thomas Applencourt
e11998adcf It will be not that hard to implement module repositories 2015-06-09 19:20:18 +02:00
Thomas Applencourt
8c5c1069e0 No we can set the root for the dict of dependancy 2015-06-09 16:34:52 +02:00
Thomas Applencourt
af34292086 module_handler is now a module object not a class 2015-06-09 16:06:30 +02:00
Thomas Applencourt
4e707c1362 Type in module_handler.py 2015-06-09 15:08:06 +02:00
Thomas Applencourt
47788a2341 Remove useless updrage_programe 2015-06-09 15:05:06 +02:00
Thomas Applencourt
ba06580028 Fix put_pseudo.py 2015-06-08 22:50:02 +02:00
Thomas Applencourt
2dbd82d2b6 Fix getbasis 2015-06-08 22:17:40 +02:00
Thomas Applencourt
e6e78a521c installation zlib OK 2015-06-08 20:46:36 +02:00
Thomas Applencourt
e0f360084e QPACKAGE_ROOT => QP_ROOT =D 2015-06-08 14:49:10 +02:00
Thomas Applencourt
f26f761b0b New setup v2 2015-06-08 12:35:40 +02:00
Thomas Applencourt
430b2ed597 Fix path for .F 2015-06-06 10:44:04 +02:00
Thomas Applencourt
4fedc72749 First try of new setup 2015-06-05 22:33:19 +02:00
Thomas Applencourt
b60c7c757d Add generator for the png tree 2015-06-05 09:56:05 +02:00
Thomas Applencourt
0e6e008b23 Add doc 2015-06-05 09:50:24 +02:00
Thomas Applencourt
bfde4f47c9 Fix cache import 2015-06-04 18:01:03 +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
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
42dde7faca Be agile, remove not usefull script 2015-06-04 11:10:32 +02:00
Thomas Applencourt
8416742bb0 Fix log always print 2015-06-04 10:57:50 +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
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
5812341787 Add ninja suport in gfortran config file 2015-06-03 10:51:32 +02:00
Thomas Applencourt
9b59b8afc2 Fix bug in replacent 'file' => 'f' 2015-06-03 10:19:02 +02:00
Thomas Applencourt
c777891ef5 Pep8 2015-06-02 18:40:24 +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
Thomas Applencourt
d3ce9c882a Cleaning create_ninja 2015-06-02 15:46:01 +02:00
Thomas Applencourt
cc9d710066 Add option to module_handler for print the header module 2015-06-01 19:32:02 +02:00
Anthony Scemama
e7c1d713e8 Added install_ninja.sh 2015-05-28 13:25:16 +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
a48f089990 Better config_gfortran 2015-05-27 17:50:51 +02:00
Thomas Applencourt
ba49beff36 Remove makefile.depend dependancy ! 2015-05-27 11:02:13 +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
229053d011 Try to fix travis again... 2015-05-26 17:24:07 +02:00
Thomas Applencourt
f6b8964719 Compile all 2015-05-26 16:37:14 +02:00
Thomas Applencourt
dff2d2f8fa Fix for travis (add Read_compilation) 2015-05-26 16:09:09 +02:00
Thomas Applencourt
4acab896be Remove phony for l_irp 2015-05-26 13:35:34 +02:00
Thomas Applencourt
1cce664e5f Remove check_call for python 2.6 suport... 2015-05-26 11:39:39 +02:00
Thomas Applencourt
9746c6df28 Add ninja instaler, First try travis 2015-05-26 10:42:21 +02:00
Thomas Applencourt
7f6a006881 Fix issue when needed module is empty and beter rule for ocaml 2015-05-26 10:13:27 +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
Thomas Applencourt
091708c16b Cleanging cache_compile.py 2015-05-21 13:38:46 +02:00
Thomas Applencourt
c392599f84 Still working on ninja 2015-05-21 11:30:15 +02:00
Anthony Scemama
e50e967018 Added Davidson in MRCC 2015-05-21 10:15:13 +02:00
Thomas Applencourt
b91e0048df Add cache for the fortran 2015-05-20 16:01:41 +02:00
Thomas Applencourt
de5a05377a Add ninja.build generator 2015-05-18 12:12:44 +02:00
Thomas Applencourt
538dfff980 New Working (maybe?) makefile 2015-05-15 16:30:43 +02:00
Anthony Scemama
7c0fd00c1f Added module DensityFit 2015-05-13 22:53:26 +02:00
Thomas Applencourt
6e182577e3 Cleaning makefile 2015-05-13 18:15:01 +02:00
Thomas Applencourt
65574036cd Move some file to be logic 2015-05-13 15:59:06 +02:00
Thomas Applencourt
f738d273d5 Now Makefile.depend is handlbe by ... module_handler ! 2015-05-13 15:33:38 +02:00
Thomas Applencourt
9131c261f1 rename run_Makefile_global.sh => check_src.sh 2015-05-13 11:18:11 +02:00
Thomas Applencourt
5e841bcf5c Remove run_test.py 2015-05-13 10:57:46 +02:00
Thomas Applencourt
d2fdcff2b4 Remove follow_output.py 2015-05-13 10:56:42 +02:00
Thomas Applencourt
fd7e294015 Remove ezfio_with_default.py 2015-05-13 10:56:28 +02:00
Thomas Applencourt
93b4d0c1bf Update qp_convert_ezfio 2015-05-12 11:32:20 +02:00
Thomas Applencourt
f628bdee18 Rename MonoInts into Integrals_Monoelec 2015-05-12 11:05:07 +02:00
Thomas Applencourt
1a634b4ed2 Change image name, add image in README.rst, and add Graphviz in dependancy 2015-05-12 10:39:49 +02:00
Thomas Applencourt
5777753d6b Add all.png to git 2015-05-12 10:05:20 +02:00
Anthony Scemama
e438d8582b Removed Output module 2015-05-11 19:41:56 +02:00
Anthony Scemama
0c9d9b50dd Move do_pseudo 2015-05-11 15:50:39 +02:00
Thomas Applencourt
4a45182ff7 Put pseudo in pseudo and add suport for SIZE un ezfio.cfg 2015-05-11 14:40:55 +02:00
Thomas Applencourt
8dc7ea8481 Touch EZFIO.cfg and ezfio.config when make veryclean for forcing the recompilation of the EZFIO 2015-05-05 11:31:05 +02:00
Thomas Applencourt
7ccfee69a5 Add qp_utils.py for cache decorator, remove pickl in ei_handler.py 2015-05-05 11:05:27 +02:00
Anthony Scemama
8fab38fcc0 InteRgrals corrected 2015-05-04 20:19:59 +02:00
Anthony Scemama
3b30e4fa4a Fixed PATH error 2015-05-04 19:44:09 +02:00
Anthony Scemama
ac285a09d9 Merge branch 'master' of github.com:scemama/quantum_package 2015-05-04 19:24:25 +02:00
Thomas Applencourt
d916fb0b1b Fix NEEDED_MODULE and qp_create_module 2015-05-04 17:30:48 +02:00
Thomas Applencourt
c283e6b688 Change create_module.sh into qp_create_module.sh and so on 2015-05-04 16:03:38 +02:00
Thomas Applencourt
df086e5edd Remove check_dependencies.sh, is no handle by module_handler.py 2015-05-04 15:53:42 +02:00
Anthony Scemama
b2a6161083 No more SVD in spindeterminants 2015-05-04 15:20:14 +02:00
Thomas Applencourt
fdc415b4a2 Rename only_children... into module_handler.py 2015-05-04 15:03:53 +02:00
Thomas Applencourt
0199fc1374 Add error message to only_children_to... 2015-05-04 14:44:30 +02:00
Thomas Applencourt
30ba1fb5c4 Add dot file to only_children_to_all_genealogy.py 2015-05-04 12:30:31 +02:00
Thomas Applencourt
6316d5a1fd Cleaning only_children_to_all_genealogy.py 2015-05-04 10:30:22 +02:00
Thomas Applencourt
cdc9f46428 Suport pseudo in qp_create 2015-05-02 14:50:23 +02:00
Thomas Applencourt
f17cccf38e Suport pseudo in qp_create 2015-05-02 13:43:59 +02:00
Thomas Applencourt
e5096621f2 Fix set_pseudo_integrals_do_pseudo = False in test 2015-05-02 13:29:57 +02:00
Thomas Applencourt
a531fa6b29 Add Pseudo_integrals folder 2015-05-02 12:58:21 +02:00
Thomas Applencourt
1806b97cb8 Merge branch 'Pseudo' 2015-05-01 10:42:38 +02:00
Thomas Applencourt
af52b1c4c3 Fix merge issue 2015-05-01 10:37:05 +02:00
Thomas Applencourt
03af3bcf73 Update only_chidren_to_all_genealogy.py with relative path 2015-04-30 20:31:27 +02:00
Thomas Applencourt
acb6b7b16a Add NEED_CHILDREN_MODULE to replace NEEDED_MODULES 2015-04-30 18:56:04 +02:00
Thomas Applencourt
5d29f3c8d9 Put prepare_ezfio.sh in ezfio_interface/ 2015-04-30 14:27:32 +02:00
Thomas Applencourt
57f2050fb8 Move upgrade script into upgrade folder 2015-04-30 14:20:08 +02:00
Thomas Applencourt
281dd89c25 Move create script into create folder 2015-04-30 14:10:41 +02:00
Thomas Applencourt
c1c3285cec Move install script into install folder 2015-04-30 14:05:04 +02:00
Thomas Applencourt
24b4e1b7ca Move install script into install 2015-04-30 14:01:57 +02:00
Thomas Applencourt
3badfe5a7f Solve put_pseudo_in_ezfio when len(v_kl) is not equal for all the atom 2015-04-29 14:34:14 +02:00
Thomas Applencourt
1938425cfe Add a return condition for kmax=1, lmax=1 and v_kl=0.d0 in vpseudo 2015-04-28 18:12:16 +02:00
Thomas Applencourt
185616f7e3 Add capitzalise to EZFIO_convert_output for consitenciy 2015-04-28 14:03:44 +02:00
Thomas Applencourt
14b50bf1eb Add docopt installation 2015-04-27 17:08:07 +02:00
Thomas Applencourt
0199837d2c Merging... 2015-04-21 17:51:30 +02:00
Thomas Applencourt
2090015c61 Merge pull request #10 from TApplencourt/master 
Merge with master
 2015-04-21 18:00:32 +02:00
Thomas Applencourt
cda3a5ee9c Working ! 2015-04-21 17:43:03 +02:00
Thomas Applencourt
bf997c5583 Add all the mising file... 2015-04-20 18:42:52 +02:00
Thomas Applencourt
dcd4017cb9 Fix conflict 2015-04-20 16:08:19 +02:00
Thomas Applencourt
3b59fca0c7 Add EZFIO.cfg in determinants 2015-04-20 15:20:38 +02:00
Thomas Applencourt
78d42e2455 Add ezfio_dir to optional keyword in EZFIO.cfg 2015-04-20 09:48:38 +02:00
Thomas Applencourt
db558258b2 Remove WILL be DELETED and change ezfio_with_default in concequance 2015-04-20 09:11:12 +02:00
Thomas Applencourt
d45e611dad Print is_bool() to debug in travis ci, canot see the bug in my machine 2015-04-16 14:31:28 +02:00
Thomas Applencourt
654b190506 stirp to strip() 2015-04-16 13:57:00 +02:00
Thomas Applencourt
74c9e03e2a Try to solve the 'Bool.of_string: expected true or false but got True' 2015-04-16 13:35:29 +02:00
Thomas Applencourt
374c2c003c Rename qp_convert and major cleaning in it 2015-04-16 10:59:45 +02:00
Thomas Applencourt
989fd4bc07 Add qp_convert_ezfio_v1_to_v2.sh 2015-04-14 09:54:04 +02:00
Thomas Applencourt
79ee1f5a08 Working for the LOCAL part of NaCl 2015-04-13 18:50:37 +02:00
Thomas Applencourt
268b252e11 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 18:38:46 +02:00
Thomas Applencourt
25f3b2ee01 Working for Li2 but with **WARNING** bad convergence in int_prod_bessel 2015-04-13 15:04:27 +02:00
Thomas Applencourt
70de4546b8 Merge pull request #8 from TApplencourt/master 
Merge
 2015-04-13 13:44:22 +02:00
Thomas Applencourt
323da5e449 Get IRP from LCPQ 2015-04-13 13:21:58 +02:00
Thomas Applencourt
e740bfa8bc Fixing .gitignore 2015-04-13 13:19:54 +02:00
Thomas Applencourt
5947026af0 Fix update_README.py 2015-04-13 10:55:48 +02:00
Thomas Applencourt
4cd77e1ec8 HOT FIX for the bug 2015-04-13 10:23:03 +02:00
Thomas Applencourt
92ce14a9b0 true -> True for the convention 2015-04-13 09:51:36 +02:00
Thomas Applencourt
db30bb8ec4 ezfio_v1_to_v2.py 2015-04-13 09:41:33 +02:00
Anthony Scemama
7d7626df53 Cleaning 2015-04-10 19:32:35 +02:00
Thomas Applencourt
6958490a02 Merge 2015-04-10 18:10:03 +02:00
Thomas Applencourt
1abca0aa68 Trying to merge 2015-04-10 18:05:47 +02:00
Thomas Applencourt
5962aff7ee mend 
Beter automisation for put_pseudo_in_ezfio.py
 2015-04-10 16:51:46 +02:00
Thomas Applencourt
409660b0c6 mend 
Beter automisation for put_pseudo_in_ezfio.py
 2015-04-10 16:20:28 +02:00
Thomas Applencourt
96fed344ef Beter automisation for put_pseudo_in_ezfio.py 2015-04-10 16:08:06 +02:00
Thomas Applencourt
c1d69942c0 working bug ugly pot_ao_ints 2015-04-10 16:02:21 +02:00
Thomas Applencourt
0ebbe6f820 Working put_pseudo_in_ezfio 2015-04-10 14:43:03 +02:00
Thomas Applencourt
1cb79a58a4 Realy ugly (need to use create_ez and set alpha and beta), but working 2015-04-10 09:43:28 +02:00
Anthony Scemama
102bbb0b4f Lots of minor fixes 2015-04-09 21:46:28 +02:00
Thomas Applencourt
64ea60c727 Working Local 2015-04-07 16:59:42 +02:00
Anthony Scemama
dcd9310033 Solved problem with lowercases 2015-04-07 10:50:37 +02:00
Anthony Scemama
9b2324ae51 Solved problem with lowercases 2015-04-07 10:17:38 +02:00
Thomas Applencourt
37e049ea1a Add ezfio support 2015-04-03 18:44:08 +02:00
Anthony Scemama
fe3c2bb875 Minor changes 2015-04-03 14:26:14 +02:00
Thomas Applencourt
e5c2d5ee65 add michel routine 2015-04-03 13:34:27 +02:00
Thomas Applencourt
2a58db3f77 Fix conflicts 2015-04-02 15:03:30 +02:00
Thomas Applencourt
11c0013992 Autobuild qp_edit.ml 2015-04-02 14:46:24 +02:00
Anthony Scemama
2204bc4aba Corrected CAS-SD bug 2015-04-02 11:40:16 +02:00
Thomas Applencourt
295579b7d9 Add docopt for a beter ei_handler.py cli 2015-04-02 10:28:44 +02:00
Thomas Applencourt
88db8c9ae6 Add new type Disk_access (Read Write None) 2015-04-01 14:14:01 +02:00
Thomas Applencourt
ba805c3d8e '=' is not alowed in EZFIO.cfg. Ocaml bug 2015-03-31 11:41:07 +02:00
Thomas Applencourt
2c0480fcd8 Ocaml generator need l_ezfio_name and not l_provider 2015-03-31 11:14:45 +02:00
Thomas Applencourt
0a8d393dbc BiInt => Bielec_integrals 2015-03-31 10:51:11 +02:00
Thomas Applencourt
ac7490635a Add EZFIO.cfg to ezfio_generate_ocaml 2015-03-30 17:36:39 +02:00
Thomas Applencourt
4c3803f383 Add mo_guess into EZFIO.cfg 2015-03-30 16:50:27 +02:00
Thomas Applencourt
96d69921ff Beter doc for ei_handler 2015-03-30 14:56:00 +02:00
Thomas Applencourt
580d2a26df Merge branch 'master' of github.com:TApplencourt/quantum_package 2015-03-30 11:59:36 +02:00
Thomas Applencourt
ed0aaefbea Merge pull request #3 from LCPQ/master 
Merge
 2015-03-30 12:13:02 +02:00
Thomas Applencourt
757b785f30 Fix unit_test 2015-03-30 11:47:56 +02:00
Thomas Applencourt
d458696fcb Add convert_ezfio.sh 2015-03-30 11:21:34 +02:00
Thomas Applencourt
53f473cfae Add EZFIO.cfg to Hartree_fock 2015-03-30 11:17:09 +02:00
Thomas Applencourt
6bdbe6a78c Cleaning ei_handler.py 2015-03-30 09:45:00 +02:00
Thomas Applencourt
d76f3683e1 Fixed ocaml generator 2015-03-27 18:15:23 +01:00
Thomas Applencourt
ba190353e8 ei_handler now handle ezfio_default 2015-03-27 17:25:57 +01:00
Thomas Applencourt
b281ab1248 Input need a default, not output ! 2015-03-27 16:56:35 +01:00
Thomas Applencourt
fe93782666 ei_handler write Input_full_ci.ml 2015-03-27 16:12:47 +01:00
Thomas Applencourt
5845768b31 Cleaning ezfio_generate_ocaml 2015-03-27 11:20:22 +01:00
Thomas Applencourt
7db2751cdb Add directory for ezfio_interface, first apparition of ezfio_generate_ocaml 2015-03-27 10:44:39 +01:00
Anthony Scemama
6e4523524b Fixed IRPF90 environment variable 2015-03-27 09:45:37 +01:00
Anthony Scemama
056675fdf3 Fixed executables list in data 2015-03-26 23:53:33 +01:00
Thomas Applencourt
04514b5b4f First try for read snipet 2015-03-26 22:07:44 +01:00
Thomas Applencourt
55580d8eb6 Doc in ezfio_interace.py 2015-03-26 21:10:09 +01:00
Thomas Applencourt
b2f3e32e3c Behing AGILE : Remove a non using opt 2015-03-26 20:45:51 +01:00
Thomas Applencourt
9d27774df1 Cleaning of ezfio_generate_provider.py 2015-03-26 20:26:20 +01:00
Thomas Applencourt
3c368023e9 Modif ezfio_default for reflection the new change in default. Add ezfio_generate_provider who is the new version of the program 2015-03-26 20:04:05 +01:00
Thomas Applencourt
7e1c45bedd Now ezfio_interface.py work in Python 2.6 2015-03-26 19:27:46 +01:00
Thomas Applencourt
1a2a61edbc Spaces 2015-03-26 17:04:57 +01:00
Thomas Applencourt
91ac5cc2a8 Add pickle to ezfio_interface.py 2015-03-26 14:50:19 +01:00
Thomas Applencourt
69490976fd Doc and typo 2015-03-26 14:35:09 +01:00
Thomas Applencourt
8ffdd3bc4f provider.irp.f90 only read value in ezfio. Is value is not set, just exit 2015-03-26 14:28:32 +01:00
Thomas Applencourt
22bae15794 PEP 8 in ezfio_with_default and typo 2015-03-26 12:52:07 +01:00
Thomas Applencourt
246cc66936 Typo and remove print 2015-03-26 12:27:53 +01:00
Thomas Applencourt
01a7a9c345 Cleaning, Need to add EZFIO creation support 2015-03-26 12:02:58 +01:00
Thomas Applencourt
83de660f9a Merge EZFIO.cfg with master 2015-03-26 10:12:35 +01:00
Thomas Applencourt
cd518019ab Amazing fancy ezfio_interface_config 2015-03-26 10:01:02 +01:00
Thomas Applencourt
d3d2430c74 Create SIZE in ezfio_interface 2015-03-26 09:24:58 +01:00