|
|
3fb8393221
|
Merge branch 'master' of gitlab.com:scemama/resultsFile
|
2022-04-20 18:58:56 +02:00 |
|
|
|
c1a7f210a5
|
Improve basis set detection in G16
|
2022-04-20 18:58:49 +02:00 |
|
|
|
20817d0b7b
|
Add pip memo.
|
2022-02-17 16:03:01 +01:00 |
|
Anthony Scemama
|
6ddb0d49ea
|
Merge branch 'master' into 'master'
correcting the phase in the CSF information in the gamessfile module
See merge request scemama/resultsFile!2
|
2022-02-07 08:25:30 +00:00 |
|
neelravi
|
d7b3a3c9f0
|
correcting the phase in the CSF information in the gamessfile module
|
2022-02-07 08:25:30 +00:00 |
|
|
|
f00f8c12ca
|
Fixed gaussian AO block infinite loop
|
2022-01-21 11:32:25 +01:00 |
|
|
|
d8f842a55a
|
Version 2.3
|
2021-12-20 18:40:02 +01:00 |
|
|
|
b20b799947
|
Update number of electrons in Gamess reader
|
2021-12-20 18:39:07 +01:00 |
|
|
|
b0288d0208
|
Fix previous commit
|
2021-12-20 18:22:26 +01:00 |
|
|
|
2d33329c1c
|
Add pseudopotentials from Gaussian output
|
2021-12-20 18:16:13 +01:00 |
|
|
|
427514e36e
|
Fixed bug for spherical AOs
|
2021-12-17 17:43:32 +01:00 |
|
|
|
f310b2a29b
|
Update version
|
2021-11-28 16:01:34 +01:00 |
|
|
|
7041de4f6b
|
Fix bug when GFINPUT and GFPRINT are both present
|
2021-11-28 16:00:27 +01:00 |
|
|
|
c36e8982ad
|
Fixed occ_num
|
2021-10-07 14:47:16 +02:00 |
|
|
|
2646704b22
|
Add normf in gamessFile
|
2021-10-05 12:04:44 +02:00 |
|
|
|
202a426062
|
Add normf in gamessFile
|
2021-10-05 12:03:31 +02:00 |
|
|
|
c37c5a441c
|
Fixed gamess for STO
|
2020-05-11 22:48:29 +02:00 |
|
|
|
698a592251
|
First working release for Python3
|
2020-02-12 21:10:22 +01:00 |
|
|
|
806544a778
|
Python3
|
2020-01-27 22:15:34 +01:00 |
|
|
|
c4bbfa23b8
|
Python3
|
2020-01-27 22:09:02 +01:00 |
|
|
|
53b075a839
|
Python3
|
2020-01-27 20:29:00 +01:00 |
|
|
|
b502a622cc
|
Fixed Gamess with symmetry
|
2018-11-07 15:29:32 +01:00 |
|
|
|
ca97e90da3
|
Fixed Gamess with symmetry
|
2018-11-06 22:08:26 +01:00 |
|
|
|
e5d9ceeb38
|
Removed print
|
2017-08-12 15:25:09 +02:00 |
|
|
|
7cd3a977b6
|
Merge branch 'master' of github.com:scemama/resultsFile
|
2017-08-12 15:22:59 +02:00 |
|
|
|
4de5b335da
|
Fixed
|
2017-08-12 15:22:50 +02:00 |
|
Anthony Scemama
|
f1c1053ac6
|
Merge branch 'master' into master
|
2017-04-21 21:34:11 +02:00 |
|
|
|
f226634611
|
Added pseudo in gamess
|
2017-04-11 10:24:09 +02:00 |
|
Thomas Applencourt
|
96935e5fe7
|
Merge pull request #3 from TApplencourt/master
Add pseudo
|
2016-11-08 15:26:05 -06:00 |
|
Thomas Applencourt
|
c68d2bd08b
|
Add pseudo
|
2016-11-08 10:46:32 -06:00 |
|
Anthony Scemama
|
b467f187b0
|
Merge pull request #2 from scemama/master
Forgot lib
|
2015-01-19 17:06:39 +01:00 |
|
Anthony Scemama
|
8b195b3eeb
|
Merge pull request #1 from LCPQ/master
Merge pull request #1 from scemama/master
|
2015-01-19 17:05:55 +01:00 |
|
|
|
a88a846bea
|
Forgot lib
|
2015-01-19 17:04:24 +01:00 |
|
Anthony Scemama
|
da89ea77ca
|
Merge pull request #1 from scemama/master
Documentation
|
2015-01-19 15:44:00 +01:00 |
|
|
|
fd24d147cb
|
Documentation
|
2015-01-19 15:32:50 +01:00 |
|
|
|
d8a6b9f82a
|
Initial repository
|
2015-01-19 15:05:03 +01:00 |
|
Anthony Scemama
|
202f1fd307
|
Initial commit
|
2015-01-19 15:01:32 +01:00 |
|
