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GROMACS version 2020.3
2020-07-09
Paul Bauer
G
R
OMACS ver
s
ion 2020
.
3
commit
|
commitdiff
|
tree
2020-07-01
Pau
l
Bau
e
r
Change builds that use fa
i
ling docker con
t
a
iner
s
commit
|
commitdiff
|
tree
2020-06-26
Paul Bauer
M
ake
DSSP
d
efaul
t
path configurable
commit
|
commitdiff
|
tree
2020-06-12
Pa
u
l Bauer
Fi
x
fa
l
s
e
initialization valu
e
s
i
n
g
mx hbond
commit
|
commitdiff
|
tree
2020-06-11
Pau
l
Bauer
Fix false in
i
tia
l
ization
valu
e
s
in gmx hbond
commit
|
commitdiff
|
tree
2020-06-10
Pa
u
l Bau
e
r
P
r
op
e
r
f
ix for
g
mx do_dssp
commit
|
commitdiff
|
tree
2020-06-05
Paul Bauer
Fix segmentation
f
aul
t
when rea
d
i
n
g
energy terms
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
C
orrect
regular exp
r
ession for cla
n
g-tidy
.
sh
commit
|
commitdiff
|
tree
2020-05-22
Paul B
a
uer
Avoid parsin
g
of fatale
r
ror
.
cpp as lint failure
commit
|
commitdiff
|
tree
2020-05-05
Paul Bauer
Fix co
p
yright
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix cmake
e
rror: Mixed sty
l
e
s
of target_link_libraries
.
.
.
commit
|
commitdiff
|
tree
2020-05-01
P
a
ul Bauer
Prepa
r
e for
2
020
.
3
commit
|
commitdiff
|
tree
2020-04-30
P
a
ul Baue
r
GROMACS
version 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul
Bau
e
r
Print base co
m
mit
for s
o
u
r
ce lint
e
rs
commit
|
commitdiff
|
tree
2020-04-30
P
a
u
l Bauer
Fix incorre
c
t he
a
der and linter s
c
ripts
commit
|
commitdiff
|
tree
2020-04-30
Paul
B
a
ue
r
D
isallo
w
combinat
i
on of gcc > 9 and I
B
M_V
S
X
commit
|
commitdiff
|
tree
2020-04-29
Paul Ba
u
er
Use test c
o
nve
r
s
i
on s
c
ript from source
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Bauer
Fix segmentation fault in do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Buil
d
pyt
h
on package for do
c
ument
a
t
ion builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fi
x
warning for return type
commit
|
commitdiff
|
tree
2020-04-27
P
a
ul Ba
u
er
Fix bug
in
source verification on
Windo
w
s
commit
|
commitdiff
|
tree
2020-04-25
Pa
u
l Bau
e
r
Fix
copyright
h
eader
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Use
b
r
anch po
i
nt also for format
and copyright check
commit
|
commitdiff
|
tree
2020-04-24
P
a
ul Bauer
Fix parallel
t
e
s
ting
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
Copy
o
f
CI fr
o
m
m
aste
r
to 2020
commit
|
commitdiff
|
tree
2020-03-22
Pau
l
Bauer
Fix release bui
l
d
s
on
G
itl
a
b w
i
th
regressio
n
tests
commit
|
commitdiff
|
tree
2020-03-22
Paul
B
auer
Add Do
c
umentation build to
scri
p
t
commit
|
commitdiff
|
tree
2020-03-20
Pa
u
l
Bauer
Add s
c
ript
t
o gen
e
r
a
te CI Docker f
i
les
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add
req
u
ired
Infrastructure
f
or Gitlab
merges
commit
|
commitdiff
|
tree
2020-03-18
Paul Bauer
Fix image mixup
f
or GItl
a
b doc
b
uild
s
commit
|
commitdiff
|
tree
2020-03-07
Pau
l
Bauer
Add clang-tidy script
commit
|
commitdiff
|
tree
2020-03-03
Pa
u
l
Bauer
Prepare for 202
0
.
2
commit
|
commitdiff
|
tree
2020-03-03
P
au
l
Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
Baue
r
Alway
s
hash fil
e
s when building from
release tarb
a
ll
commit
|
commitdiff
|
tree
2020-03-02
Paul Baue
r
Add
Cud
a
bui
l
d
to gitlab CI
commit
|
commitdiff
|
tree
2020-03-02
Paul
Bauer
Rev
e
rt "Remove froze
n
atoms
f
rom VCM groups"
commit
|
commitdiff
|
tree
2020-03-02
Paul Baue
r
Remov
e
froze
n
atoms from
VCM gro
u
ps
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
M
er
g
e branch relea
s
e-2
0
19 into r
e
lease-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
D
efine a
l
l CPU NB kerne
l
s
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
uer
V
e
rsio
n
2019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Pau
l
B
a
u
e
r
Avoi
d
intege
r
overflow in dispersion correctio
n
commit
|
commitdiff
|
tree
2020-02-25
Paul
Ba
u
er
Rever
t
"Expose
v
site
c
ounti
n
g"
commit
|
commitdiff
|
tree
2020-02-24
Paul
Bauer
Fix clang
-
6 image
template
commit
|
commitdiff
|
tree
2020-01-29
Paul B
a
uer
Workaroun
d
f
o
r
G
itlab arch
i
ve
s
ize
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Use utf-8
f
o
r pyth
o
n
f
ile reading
commit
|
commitdiff
|
tree
2020-01-21
Pa
u
l Bau
e
r
F
i
x
documentation er
r
or with doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
auer
Actually fix G
i
tlab doc build
commit
|
commitdiff
|
tree
2020-01-17
Paul
B
auer
Fix ba
d
link in developer do
c
s
commit
|
commitdiff
|
tree
2020-01-16
Paul
B
auer
Fix nightly b
u
ild f
a
ilure on Gitl
a
b
commit
|
commitdiff
|
tree
2020-01-13
Paul Bauer
Revert
"
Exclud
e
b
uild-system files f
r
om
C
Pack"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare for 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
P
a
u
l Bauer
GR
O
MACS 20
2
0 r
e
lease
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Reve
r
t "GR
O
MACS 2020 release"
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GR
O
MA
C
S 2020 r
e
lease
commit
|
commitdiff
|
tree
2019-12-30
P
aul Bauer
Fix
b
uild er
r
or
w
ith wrong
name from cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
Bauer
Chang
e
rel
e
n
g
t
o
give inf
o
rmation
about
G
i
tlab
commit
|
commitdiff
|
tree
2019-12-28
Paul
Bauer
Ex
t
end informati
o
n for
G
P
U
update
commit
|
commitdiff
|
tree
2019-12-28
Pa
u
l Bauer
Exclude build-system files from
CPack
commit
|
commitdiff
|
tree
2019-12-28
P
a
u
l Bauer
Remov
e
m
e
mbed
f
r
o
m fe
a
tures
commit
|
commitdiff
|
tree
2019-12-28
Paul Baue
r
Deprecate su
p
port for Ar
m
v7
commit
|
commitdiff
|
tree
2019-12-27
Paul
B
aue
r
Add co
p
y
right check
a
nd improve cache usa
g
e
commit
|
commitdiff
|
tree
2019-12-27
Pau
l
Bauer
Me
r
g
e origi
n
/
r
el
e
ase
-
20
1
9 into rel
e
ase
-
2
02
0
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l Bau
e
r
Add files for Gitlab CI
commit
|
commitdiff
|
tree
2019-12-23
Paul B
a
uer
Prep
a
re
f
or GROM
A
C
S 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Paul
Bauer
G
R
OMACS vers
i
on
2
0
19
.
5
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l Bauer
Re
v
ert
"
Fix
tha
t
tests intended for multipl
e
r
a
n
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul
B
auer
Fix wrong header i
n
r
e
leas
e
no
t
es
commit
|
commitdiff
|
tree
2019-12-20
P
aul Bauer
GROMACS 2020 releas
e
candidat
e
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
Fix regressiont
e
sts faili
n
g with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add ability to se
t
OMP
and
t
M
PI thread for ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul B
a
u
er
Igno
r
e bui
l
d
host for CI
bu
i
lds
commit
|
commitdiff
|
tree
2019-12-17
Paul Baue
r
Test parallel
m
pi only
wit
h
openmp
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Set correct dependency for d
o
c build
o
n gmxapi
commit
|
commitdiff
|
tree
2019-12-17
Paul Bauer
Fix co
m
piler
w
arni
n
g abo
u
t e
x
tra
;
commit
|
commitdiff
|
tree
2019-12-17
Paul Ba
u
er
Fix for
m
atti
n
g error
commit
|
commitdiff
|
tree
2019-12-16
Pa
u
l Bauer
Fix
t
orsion a
n
gl
e
calculation
commit
|
commitdiff
|
tree
2019-12-13
Paul Bauer
Check
f
or
u
sing cor
r
ect hwloc
h
ead
e
rs and runtime
commit
|
commitdiff
|
tree
2019-12-03
Pa
u
l Bauer
T
hi
r
d
bet
a
relea
s
e of G
R
OMACS 2020
commit
|
commitdiff
|
tree
2019-12-03
Paul
Bauer
R
evert "Enab
l
e GPU update with DD when GPU co
m
m
features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul Bauer
Fix nightly
b
u
i
l
d by cor
r
e
c
t
l
y
defining
s
everal
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
Set update to
run on GPU b
y
default
if p
o
ssible
commit
|
commitdiff
|
tree
2019-12-01
P
a
u
l Bauer
Use DO
I
for citing in refe
r
ence manual section
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
Fix unaligned access wi
t
h A
V
X
512
commit
|
commitdiff
|
tree
2019-11-29
Paul
B
au
e
r
Fix build er
r
or without thread or regular mp
i
commit
|
commitdiff
|
tree
2019-11-28
Paul Bauer
Ch
e
ck for using
correct hwlo
c
h
e
aders
a
n
d
runtim
e
commit
|
commitdiff
|
tree
2019-11-28
Paul Bau
e
r
Fix pos
t
submit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
Fix unu
s
ed var
i
able war
n
i
ng in
e
wald
c
o
de
commit
|
commitdiff
|
tree
2019-11-20
P
a
ul B
a
uer
Merge 'origi
n
/
release-2019' into r
e
l
e
ase-2020
commit
|
commitdiff
|
tree
2019-11-14
P
a
ul Bauer
Fix formatting error
commit
|
commitdiff
|
tree
2019-11-13
Paul
Bauer
Add build
to ru
n
clang-for
m
at update on Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate which v
e
rsions are no longer
s
upported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
Apply cla
n
g-format to s
o
urc
e
t
re
e
commit
|
commitdiff
|
tree
2019-11-04
Pa
u
l B
a
uer
A
d
d build for clang-
f
orma
t
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Spl
i
t up source code formatt
i
ng
s
cr
i
p
t
s
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
auer
Second be
t
a rel
e
ase of GROMACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Paul Bauer
Prepare for 2
0
20 beta 2
commit
|
commitdiff
|
tree
2019-11-01
Pau
l
B
a
u
er
Add v
a
lida
t
i
o
n of tarbal
l
b
uilds
commit
|
commitdiff
|
tree
2019-10-31
P
aul Bauer
Use type of explicit size in
i
n
memoryserializer
commit
|
commitdiff
|
tree
2019-10-29
Pau
l
Baue
r
M
e
rge
"Merge
branch 'release-2019' into master"
commit
|
commitdiff
|
tree
2019-10-29
Paul
B
auer
M
erge branch 'release
-
2019' into m
a
ster
commit
|
commitdiff
|
tree
next