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GROMACS version 2020.2
2020-04-30
Paul Bauer
GROM
A
CS versio
n
2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
P
r
int
b
a
s
e comm
i
t f
o
r
s
o
urc
e
linters
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fix incorr
e
ct header an
d
lin
t
er scripts
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
D
isallow comb
i
n
a
tion
of gcc > 9
and IBM_VSX
commit
|
commitdiff
|
tree
2020-04-29
Paul Ba
u
er
Use test conv
e
rsion script from sour
c
e
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix
segmentation fa
u
lt in do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Bu
i
ld python package for documentation bu
i
lds
commit
|
commitdiff
|
tree
2020-04-27
Pa
u
l Baue
r
Fix warning for
re
t
urn type
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix bug in
s
ource verificat
i
o
n on W
i
ndows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Fix
c
opyright
heade
r
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
U
s
e br
a
nch poi
n
t also for for
m
at and
copyright check
commit
|
commitdiff
|
tree
2020-04-24
Pa
u
l Bauer
Fix
p
a
rall
e
l te
s
ting
commit
|
commitdiff
|
tree
2020-04-22
Paul Ba
u
er
Copy of CI from m
a
ster to 2
0
20
commit
|
commitdiff
|
tree
2020-03-22
Paul
Bau
e
r
Fix
release builds on Gitlab with re
g
ressiontests
commit
|
commitdiff
|
tree
2020-03-22
Pau
l
Bauer
Add Docu
m
entation bui
l
d
t
o
script
commit
|
commitdiff
|
tree
2020-03-20
Paul Bau
e
r
Add script to g
e
nerate CI Docke
r
files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
Add required Infr
a
structu
r
e for Gitlab m
e
r
g
es
commit
|
commitdiff
|
tree
2020-03-18
Paul B
a
uer
Fix image mix
u
p for GItla
b
d
o
c builds
commit
|
commitdiff
|
tree
2020-03-07
Pau
l
Baue
r
Add clang
-
t
idy
script
commit
|
commitdiff
|
tree
2020-03-03
P
aul Bauer
Prepare for 2020
.
2
commit
|
commitdiff
|
tree
2020-03-03
Pa
u
l Bauer
Ve
r
sion 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
P
a
ul Bauer
A
l
ways hash fil
e
s wh
e
n build
i
ng
from release tarball
commit
|
commitdiff
|
tree
2020-03-02
Paul
Bauer
Add
C
ud
a
build
t
o gitlab CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Bauer
R
e
vert "Remov
e
fr
o
zen atoms from VCM groups"
commit
|
commitdiff
|
tree
2020-03-02
Pau
l
Baue
r
Re
m
ove froz
e
n atoms from VCM groups
commit
|
commitdiff
|
tree
2020-02-28
P
a
ul Bauer
Merge
b
ranch release-2019
into rele
a
se-2
0
2
0
commit
|
commitdiff
|
tree
2020-02-28
Paul
Bauer
Define a
l
l CPU N
B
k
ernels
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Version
2
019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul
B
auer
Avoid i
n
t
eg
e
r over
f
low in dispersion correc
t
ion
commit
|
commitdiff
|
tree
2020-02-25
Paul
B
auer
Re
v
ert
"
Ex
p
os
e
v
site cou
n
ti
n
g"
commit
|
commitdiff
|
tree
2020-02-24
P
aul Bauer
Fix clang-6
i
mage
t
empla
t
e
commit
|
commitdiff
|
tree
2020-01-29
P
a
ul Bauer
Workaround for
G
itlab
a
r
c
hiv
e
size
commit
|
commitdiff
|
tree
2020-01-24
P
a
ul
B
auer
Use utf-
8
for pyt
h
on f
i
le rea
d
i
ng
commit
|
commitdiff
|
tree
2020-01-21
Paul
B
auer
Fix
d
ocumentation
e
r
r
or
w
ith doxygen
>
1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Actually fix Gitlab doc build
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
F
ix
bad link
i
n dev
e
loper docs
commit
|
commitdiff
|
tree
2020-01-16
Paul Bauer
Fix nig
h
tly
b
uild failure on Gitlab
commit
|
commitdiff
|
tree
2020-01-13
Paul B
a
uer
Revert "Exclude bui
l
d-system
f
i
les
from
C
Pac
k
"
commit
|
commitdiff
|
tree
2020-01-01
Paul Baue
r
Prepare f
o
r 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
GRO
M
ACS 2020 re
l
ease
commit
|
commitdiff
|
tree
2020-01-01
P
aul
B
a
u
er
Revert
"
GROMACS 2020 release"
commit
|
commitdiff
|
tree
2020-01-01
Paul Ba
u
e
r
G
ROMACS 2020 release
commit
|
commitdiff
|
tree
2019-12-30
Paul Bauer
Fix
b
uild
e
rror
w
ith wrong
n
ame from cached c
m
ak
e
file
commit
|
commitdiff
|
tree
2019-12-28
P
aul Bauer
Change releng to gi
v
e
i
nformation about
Gi
t
lab
commit
|
commitdiff
|
tree
2019-12-28
Pau
l
Baue
r
Extend informa
t
ion for G
P
U update
commit
|
commitdiff
|
tree
2019-12-28
Paul
Ba
u
e
r
E
xc
l
ude
build-sys
t
em files from C
P
ack
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Remove
m
e
mb
e
d fr
o
m features
commit
|
commitdiff
|
tree
2019-12-28
Paul Ba
u
e
r
Deprecat
e
support for A
r
m
v7
commit
|
commitdiff
|
tree
2019-12-27
Paul Bauer
Add copyright check and im
p
r
ov
e
cache us
a
ge
commit
|
commitdiff
|
tree
2019-12-27
Paul B
a
uer
Merge o
r
igin/release-2
0
19 in
t
o release-202
0
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Ba
u
er
Add files fo
r
G
i
tl
a
b CI
commit
|
commitdiff
|
tree
2019-12-23
P
a
ul Bauer
Prepare for GROMACS 2019
.
6
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l
Bauer
GR
O
MACS
version 20
1
9
.
5
commit
|
commitdiff
|
tree
2019-12-23
Pa
u
l Bauer
Rever
t
"
Fix that tests
i
ntended for multiple
r
a
n
k
s
.
.
.
commit
|
commitdiff
|
tree
2019-12-20
P
a
ul B
a
uer
F
i
x
wrong h
e
ad
e
r
i
n release
notes
commit
|
commitdiff
|
tree
2019-12-20
Paul Ba
u
er
GROMACS 202
0
relea
s
e
c
an
d
idate
commit
|
commitdiff
|
tree
2019-12-19
Paul Bauer
F
i
x regressiontes
t
s failing with ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul Bauer
Add
a
bility
t
o set OMP a
n
d
tMPI th
r
ead
f
or ctest
commit
|
commitdiff
|
tree
2019-12-18
Paul B
a
ue
r
Ig
n
ore build
h
ost for C
I
builds
commit
|
commitdiff
|
tree
2019-12-17
Paul
B
auer
Test
p
a
r
al
l
el
m
pi
onl
y
with
o
penmp
commit
|
commitdiff
|
tree
2019-12-17
P
aul
Bauer
Set cor
r
ect
d
e
pendency
f
or doc build on g
m
x
a
pi
commit
|
commitdiff
|
tree
2019-12-17
P
a
ul Bauer
Fix compiler w
a
rning
a
b
out e
x
tra
;
commit
|
commitdiff
|
tree
2019-12-17
Pa
u
l
Bauer
Fix formatting er
r
o
r
commit
|
commitdiff
|
tree
2019-12-16
Paul
B
auer
Fi
x
torsion
angle
calculati
o
n
commit
|
commitdiff
|
tree
2019-12-13
P
aul Bauer
Che
c
k for using correct
h
w
l
oc header
s
a
nd
runtime
commit
|
commitdiff
|
tree
2019-12-03
Pa
u
l Bauer
Third beta rele
a
se of
GROMACS
2
020
commit
|
commitdiff
|
tree
2019-12-03
P
a
u
l B
a
uer
R
e
vert "E
n
able
G
PU
update w
i
t
h
DD w
h
en GPU comm features
.
.
.
commit
|
commitdiff
|
tree
2019-12-03
Paul B
a
uer
Fix nightl
y
build by
c
orrectly
d
e
f
ini
n
g severa
l
commit
|
commitdiff
|
tree
2019-12-02
Paul Bauer
Se
t
update to run on G
P
U by defa
u
lt if po
s
s
i
b
le
commit
|
commitdiff
|
tree
2019-12-01
Pa
u
l
B
auer
Use DOI for ci
t
ing
i
n reference manual se
c
tion
commit
|
commitdiff
|
tree
2019-11-29
Paul Bauer
F
ix un
a
l
i
g
ned acces
s
w
i
th
A
VX51
2
commit
|
commitdiff
|
tree
2019-11-29
P
aul Bauer
Fix build
e
rror without t
h
read or regular mpi
commit
|
commitdiff
|
tree
2019-11-28
Pa
u
l Bauer
Chec
k
for using co
r
rect hwloc headers and run
t
ime
commit
|
commitdiff
|
tree
2019-11-28
Paul
Bauer
Fix p
o
stsu
b
mit
commit
|
commitdiff
|
tree
2019-11-26
Paul Bauer
F
i
x un
u
s
e
d
va
r
i
a
b
l
e warning in ewald c
o
de
commit
|
commitdiff
|
tree
2019-11-20
Paul
Bau
e
r
Merge 'origin/release-
2
019' into release-202
0
commit
|
commitdiff
|
tree
2019-11-14
Paul B
a
uer
Fix formatting error
commit
|
commitdiff
|
tree
2019-11-13
Paul Bauer
Ad
d
build to run clang-form
a
t update on
Jenkins
commit
|
commitdiff
|
tree
2019-11-12
Paul Bauer
Indicate
which versions
are no
l
onge
r
s
upported
commit
|
commitdiff
|
tree
2019-11-07
Paul Bauer
App
l
y c
l
a
n
g-fo
r
mat to source tree
commit
|
commitdiff
|
tree
2019-11-04
Paul
B
auer
A
d
d b
u
ild fo
r
clang-format
commit
|
commitdiff
|
tree
2019-11-04
Paul Bauer
Split up source co
d
e formatting
scripts
commit
|
commitdiff
|
tree
2019-11-01
Paul
B
auer
Second
b
eta release
of GR
O
MACS 2020
commit
|
commitdiff
|
tree
2019-11-01
Paul B
a
uer
Prep
a
re for 2020 beta
2
commit
|
commitdiff
|
tree
2019-11-01
P
a
u
l Bauer
Add valid
a
t
i
on of tarball build
s
commit
|
commitdiff
|
tree
2019-10-31
P
a
u
l
Bau
e
r
Use type of ex
p
l
i
cit size in inm
e
moryseri
a
liz
e
r
commit
|
commitdiff
|
tree
2019-10-29
Paul
Bauer
Merg
e
"Merge branch 'release
-
2019'
into master"
commit
|
commitdiff
|
tree
2019-10-29
Paul Bauer
Merge bran
c
h
'r
e
lease
-
2019' into mast
e
r
commit
|
commitdiff
|
tree
2019-10-18
P
aul Ba
u
e
r
U
s
e
clang
-
tidy-8
commit
|
commitdiff
|
tree
2019-10-15
P
aul
B
auer
Fix
b
u
g
in
pr
e
proc
e
s
s
ing
commit
|
commitdiff
|
tree
2019-10-11
Paul Bauer
A
d
d hel
p
er
t
o r
e
use gen
e
rated
T
P
R files in testi
n
g
commit
|
commitdiff
|
tree
2019-10-10
Paul
B
au
e
r
B
a
sic
po
p
ul
a
tion
o
f simula
t
i
o
n workl
o
ad
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
F
i
x failures in clang-8 nightly build
commit
|
commitdiff
|
tree
2019-10-02
Paul
Bauer
Prepare for 2019
.
5
commit
|
commitdiff
|
tree
2019-10-02
Paul Bauer
GROMACS version 2019
.
4
commit
|
commitdiff
|
tree
2019-10-01
Paul Bauer
Fix chain I
D
handling i
n
make_ndx
commit
|
commitdiff
|
tree
2019-09-26
P
a
ul B
a
uer
Revert "R
e
move
update flag again"
commit
|
commitdiff
|
tree
2019-09-25
Pa
u
l
B
a
uer
G
R
OM
A
CS 2020
first beta release
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
A
d
d test
f
or noappend
commit
|
commitdiff
|
tree
2019-09-24
Paul Bauer
Merge branch release-2019 int
o
mas
t
er
commit
|
commitdiff
|
tree
next