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workshop-espresso
605b0df6
·
check new methods
·
Nov 21, 2019
update-ci
29e6afca
·
Update .gitlab-ci.yml
·
Nov 18, 2019
db-json-info
ea635f25
·
Update row.py
·
Oct 30, 2019
jsonio-with-fixatoms
b5dc2d4c
·
make FixAtoms jsonable. We should make all the constraints jsonable, but...
·
Oct 28, 2019
calculator-launcher
fc5f84dc
·
add test of new Launcher class
·
Oct 25, 2019
logsdail/ase-diffusion_coefficient
5f495f96
·
Merge branch 'master' into logsdail/ase-diffusion_coefficient
·
Oct 24, 2019
ase-3.18.1
07de3565
·
ASE version 3.18.1
·
Sep 20, 2019
magic-array
450e31ce
·
add test of magic arrays
·
Sep 15, 2019
zoowe/ase-povray_bondorders
cd051c7e
·
Merge branch 'master' into zoowe/ase-povray_bondorders
·
Sep 13, 2019
bugfix-release
1308594f
·
Alway pop _little_endian key so that users don't see it
·
Sep 09, 2019
lgpmin
6f9d76e2
·
More robust random number generator
·
Aug 21, 2019
cherry-pick-bd212d97
6ee218d9
·
Merge branch '395_fix_docutils_text_to_inline' into 'master'
·
Jul 29, 2019
vasp_create_input2
01f833ac
·
initial commit
·
Jul 18, 2019
psql-test
783e8df9
·
Turn on output for PSQL tests
·
Jun 28, 2019
vdW_dict
826382af
·
Enable using TS09 vdW correction when the underlying functional is specified...
·
Jun 25, 2019
fix-label-directory-issue
9bae0c3b
·
add prefix= keyword to Calculator, so we won't need label at all. Handle...
·
Jun 21, 2019
crystal-data
0b921693
·
add data and methods to tell which crystal systems, lattice systems, and...
·
May 10, 2019
use_iread
dd07e219
·
restore dlp4 file position after building chunk
·
Apr 03, 2019
doslist-class
f64566b4
·
add shortcut function to get doslist from a calculator -- currently sums over...
·
Mar 23, 2019
remove-parameters-read
ee00a0fd
·
remove the Parameters.read() function; we should move to JSON for...
·
Feb 22, 2019
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