43a9f7f302
fixed qp_convert
2019-01-12 02:41:16 +01:00
815b7b2d18
Command_line.ml
2019-01-11 19:10:12 +01:00
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
4258a7a6f2
Added qpsh, the QP shell
2019-01-09 02:44:30 +01:00
c5f03c9097
configure -help
2019-01-09 01:04:07 +01:00
8199ec2b5c
Updated quantum_package.rc
2019-01-08 23:48:59 +01:00
af55bf49a1
A lot of renaming
2019-01-05 01:11:55 +01:00
Thomas Applencourt
3c6942c690
Add new IO point for better restarting ( #86 )
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* 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
d2179f5fab
Fixed travis
2019-01-04 19:14:46 +01:00
51f36f1389
EZFIO version 1.3.4
2019-01-04 18:35:06 +01:00
3ca45776cb
irpf90 v1.7.3
2019-01-02 21:40:18 +01:00
540c02c4aa
README + configure
2018-12-28 19:19:14 +01:00
e9e768877d
Cleaning scripts
2018-12-21 18:00:47 +01:00
28bd117554
Merge with @eginer
2018-12-19 14:43:10 +01:00
Anthony Scemama
0142a2402e
Marcon demission! ( #78 )
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* added becke_numerical_grid/example.irp.f
* added exemples for determinants and bitmask
* added density_for_dft, dft_keywords and data_energy_and_density
* added dft_utils_one_body
* added dft_utils_two_body and it compilates
2018-12-19 14:34:00 +01:00
0a48b4fc36
Install fails because of bug in opam installer
2018-12-14 10:29:49 +01:00
8f5b89f122
configure
2018-12-14 10:16:13 +01:00
07e70a9e7c
configure
2018-12-14 10:01:10 +01:00
69c6361cd7
Fixed configure
2018-12-14 09:35:43 +01:00
Thomas Applencourt
0cfef83090
Fix a few things ( #76 )
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* 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
1581ccf70a
Changed default for distributed_davidson
2018-11-21 12:58:20 +01:00
Anthony Scemama
8f89e3d239
Nocurl ( #75 )
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* 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
5b6067ea2f
Cleaning plugins
2018-10-19 11:32:58 +02:00
76cc05f7cd
Save MRCC WF
2018-07-24 17:59:14 +02:00
9d51395d8d
Update ZMQ and fix sBk
2018-07-17 14:05:23 +02:00
ca263297bf
Fixed selection
2018-06-25 14:18:46 +02:00
2e326c33e3
Merge branch 'master' of github.com:LCPQ/quantum_package
...
Conflicts:
src/Integrals_Bielec/map_integrals.irp.f
2018-06-07 19:31:15 +02:00
be07768026
EZFIO and resultsFile moved to GitLab
2018-06-07 10:02:25 +02:00
7be923f801
Davidson N_states_diag incrementing
2018-05-30 13:46:48 +02:00
3a53ba3ea1
prepend in quantum_package.rc
2018-05-25 15:56:18 +02:00
Anthony Scemama
054421533f
merge master ( #71 )
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* Change the url for GMP. The officiel website is down sometime
* fixed incorrect indices in checking of reverse bielec indexing function (#233 )
2018-05-22 14:56:43 +02:00
Thomas Applencourt
850c438956
Change the url for GMP. The officiel website is down sometime
2018-05-09 17:17:12 -05:00
db72510ce4
Python2
2018-05-02 19:52:23 +02:00
600c82c021
python2
2018-04-30 18:43:32 +02:00
ab0eb1256b
Fixed state_average_weight.gz different from array
2018-02-15 12:00:45 +01:00
Anthony Scemama
61e65babd3
Fix for #227 ( #228 )
...
* Fixes #223
* Upgrade to OCaml 4.06 and Core 0.10
* Fixes #223 (#226 ) (#61 )
* Fixed qp_edit
2018-01-22 02:45:17 +01:00
35708de944
Upgrade to OCaml 4.06 and Core 0.10
2018-01-22 01:20:06 +01:00
49d85cf27c
State-average weights and Zsh fix
2017-12-21 22:59:27 +01:00
Anthony Scemama
0cf6d6c682
Merge LCPQ ( #58 )
...
* Should fix #215
* Fix path
You should never modify the repo directly...
2017-12-18 09:35:14 +01:00
e111130454
MPI broadcast works
2017-11-23 12:17:47 +01:00
334f165ff1
First MPI tests seem OK
2017-11-22 17:07:16 +01:00
24b9348626
Fixed path problem
2017-07-22 12:50:44 +02:00
872ce460ab
Added support for GPI2
2017-07-21 03:34:07 +02:00
bbb2c925b8
Typo
2017-07-11 07:18:59 +02:00
21bcaa0bf1
Removed production mode in configure
2017-05-23 18:37:41 +02:00
6882c915d8
Cleaning
2017-04-20 19:02:46 +02:00
c9cf03479a
Merge some changes
2017-04-20 18:38:31 +02:00
Yann Garniron
48adebac20
bug correction - fixed zlib link
2017-01-18 15:53:51 +01:00
Anthony Scemama
bdd71bcaff
Merge pull request #179 from barrymoo/allow_non-default_opamroot
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Allow for non-default OPAMROOT locations
2017-01-04 09:53:42 +01:00
Thomas Applencourt
66dea5e7b8
Corrected OPAM_PATH
2017-01-03 19:29:09 -06:00
