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
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
996bb68684
Conlict with python decorator package
2018-10-18 11:16:52 +02:00
600c82c021
python2
2018-04-30 18:43:32 +02:00
b88a0eac78
Removed output variables
2018-01-05 14:38:32 +00:00
54c4a6ed7b
Typos
2017-09-01 14:42:54 +02:00
f2cb73f006
Increased integrals cache to 128 MOs
2017-08-20 12:27:08 +02:00
bbb2c925b8
Typo
2017-07-11 07:18:59 +02:00
e986a3cd44
Introduced mo_class in EZFIO
2017-06-13 12:20:55 +02:00
c2ccbad730
Repaired broken tests
2016-10-06 17:00:20 +02:00
078ee95e12
Bug in ei_handler
2016-05-04 16:14:59 +02:00
20a857c446
Distributed PT2
2016-02-19 00:20:28 +01:00
ce86b932ca
Spelling in comments
2015-07-25 00:18:19 +02:00
Thomas Applencourt
63055bbbce
Beter doc
2015-07-06 14:18:11 +02:00
Thomas Applencourt
a94d3e0e95
AO provider
2015-07-02 16:52:34 +02:00
Thomas Applencourt
30dcb63621
Move aos_ezfio.confing into EZFIO.cfg
2015-07-02 15:55:57 +02:00
Thomas Applencourt
fb1114b84d
Fix bug for character*(68)
2015-06-24 17:23:49 +02:00
Thomas Applencourt
ac37c2dab8
Workaround for IRP bug
2015-06-24 09:02:22 +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
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
abbcb3195a
Change global variable
2015-06-18 11:11:14 +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
bfde4f47c9
Fix cache import
2015-06-04 18:01:03 +02:00
Thomas Applencourt
e99034d3f9
Try to merge...
2015-06-03 14:03:11 +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
c392599f84
Still working on ninja
2015-05-21 11:30:15 +02:00
Thomas Applencourt
538dfff980
New Working (maybe?) makefile
2015-05-15 16:30:43 +02:00
7c0fd00c1f
Added module DensityFit
2015-05-13 22:53:26 +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
4a45182ff7
Put pseudo in pseudo and add suport for SIZE un ezfio.cfg
2015-05-11 14:40:55 +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
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
92ce14a9b0
true -> True for the convention
2015-04-13 09:51:36 +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
9b2324ae51
Solved problem with lowercases
2015-04-07 10:17:38 +02:00
Thomas Applencourt
11c0013992
Autobuild qp_edit.ml
2015-04-02 14:46:24 +02:00
Thomas Applencourt
295579b7d9
Add docopt for a beter ei_handler.py cli
2015-04-02 10:28:44 +02:00