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Add function to get residue start and end
2020-06-02
Paul Bauer
Add function to
get r
e
s
idue start and
end
commit
|
commitdiff
|
tree
2020-05-29
Paul Bau
e
r
Add tes
t
for Interacti
o
nList
commit
|
commitdiff
|
tree
2020-05-25
Pau
l
Bauer
Fix
a
wk error
in
c
lang-t
i
dy script
commit
|
commitdiff
|
tree
2020-05-25
Paul B
a
uer
Fix c
l
ang-tidy warning
s
commit
|
commitdiff
|
tree
2020-05-24
P
aul Ba
u
er
Add co
n
version fro
m
new
to
legacy sy
m
t
ab
commit
|
commitdiff
|
tree
2020-05-24
Paul Ba
u
er
Avoid pa
r
si
n
g
of
f
a
ta
l
e
rror
.
c
pp as li
n
t
fai
l
ure
commit
|
commitdiff
|
tree
2020-05-23
P
aul
B
a
uer
Mo
d
e
r
niz
e
con
v
ert-tpr
commit
|
commitdiff
|
tree
2020-05-23
P
aul Bauer
Add tests for tool
h
e
l
p output writing
commit
|
commitdiff
|
tree
2020-05-20
Paul Bauer
Fix compile errors
commit
|
commitdiff
|
tree
2020-05-19
Pau
l
B
auer
R
e
mo
v
e unnecess
a
r
y
inclu
d
e
s
of arr
a
yre
f
.
h
commit
|
commitdiff
|
tree
2020-05-14
Paul
Bauer
A
v
oid CI
errors from o
v
erloading resourc
e
s
commit
|
commitdiff
|
tree
2020-05-13
Paul Bauer
F
i
x
check source er
r
or pars
i
n
g
commit
|
commitdiff
|
tree
2020-05-12
Paul Bau
e
r
Fix archive build
commit
|
commitdiff
|
tree
2020-05-06
Paul Bauer
Merge branch 'or
i
g
in/release-202
0
' i
n
to master
commit
|
commitdiff
|
tree
2020-05-05
P
a
ul Ba
u
e
r
F
ix copy
r
ight
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix cmake error: Mi
x
ed styles of target_lin
k
_
l
ibrar
i
es
.
.
.
commit
|
commitdiff
|
tree
2020-05-04
P
au
l
Bauer
Use te
s
t c
o
nv
e
rs
i
on script fro
m
source
commit
|
commitdiff
|
tree
2020-05-04
Paul Bauer
Fix incorre
c
t
h
ea
d
e
r
and linte
r
sc
r
ipts
commit
|
commitdiff
|
tree
2020-05-01
P
aul Bauer
Prepare for 2020
.
3
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
GROM
A
CS version 2020
.
2
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Prin
t
base commit for source linte
r
s
commit
|
commitdiff
|
tree
2020-04-30
Paul Bauer
Fi
x
incorrec
t
h
eade
r
and linter scripts
commit
|
commitdiff
|
tree
2020-04-30
Pa
u
l Bauer
Disallow combin
a
t
i
on of g
c
c >
9
and IBM_V
S
X
commit
|
commitdiff
|
tree
2020-04-29
P
a
u
l Bau
e
r
Print ba
s
e commit for source lint
e
rs
commit
|
commitdiff
|
tree
2020-04-29
Pa
u
l Bauer
Use test co
n
vers
i
on s
c
ript from source
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Fix
s
e
g
m
e
n
t
a
ti
o
n f
a
ult in do_dssp
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
Build python package for d
o
cume
n
tation builds
commit
|
commitdiff
|
tree
2020-04-27
Paul Bauer
F
ix warning
for return
t
ype
commit
|
commitdiff
|
tree
2020-04-27
Pau
l
Bauer
Fix bug in
s
ource verific
a
tion on Windows
commit
|
commitdiff
|
tree
2020-04-25
Paul Bauer
Fix c
o
pyr
i
ght
header
commit
|
commitdiff
|
tree
2020-04-25
Paul Bau
e
r
Use branch point
a
lso for forma
t
and
copyright check
commit
|
commitdiff
|
tree
2020-04-24
Paul B
a
uer
F
i
x parallel testing
commit
|
commitdiff
|
tree
2020-04-23
Pa
u
l Baue
r
Use branch point also for format a
n
d copyright
c
heck
commit
|
commitdiff
|
tree
2020-04-23
Pa
u
l
Baue
r
Make clan
g
-tidy scr
i
pt mor
e
ro
b
ust
commit
|
commitdiff
|
tree
2020-04-23
P
aul Bau
e
r
Fix
parallel
testing
commit
|
commitdiff
|
tree
2020-04-22
Paul Bauer
C
op
y
of
C
I
from master to 20
2
0
commit
|
commitdiff
|
tree
2020-04-20
P
aul Bauer
Make test
s
check code for
w
arni
n
gs
s
ame
as th
e
mai
n
.
.
.
commit
|
commitdiff
|
tree
2020-04-17
Paul Ba
u
er
Fix che
c
k source not parsing error
s
and warnings c
o
r
rectly
commit
|
commitdiff
|
tree
2020-04-16
Paul
B
auer
Use GPU resources for build types again
commit
|
commitdiff
|
tree
2020-04-13
Pau
l
Bauer
T
h
e u
g
liest hack
t
o f
i
x
re
b
ase issu
e
s ever
commit
|
commitdiff
|
tree
2020-04-13
Paul Bau
e
r
Fix clang-tidy script an
d
code issue
commit
|
commitdiff
|
tree
2020-04-11
Pa
u
l Baue
r
Add
Image for
G
C
C
7
and AMD OpenCL
commit
|
commitdiff
|
tree
2020-04-09
Paul Bauer
Ad
d
clang-ti
d
y script
commit
|
commitdiff
|
tree
2020-04-06
Pau
l
Bauer
Ad
d
A
M
D image build, v2
commit
|
commitdiff
|
tree
2020-03-23
Paul Bauer
F
i
x release build
s
on Git
l
a
b
with regre
s
siontests
commit
|
commitdiff
|
tree
2020-03-22
Pau
l
Bauer
Fix rel
e
ase builds on Gitlab wit
h
regr
e
ssion
t
ests
commit
|
commitdiff
|
tree
2020-03-22
P
aul B
a
uer
Add Doc
u
mentation b
u
il
d
to scri
p
t
commit
|
commitdiff
|
tree
2020-03-21
Pau
l
Bauer
Add Documen
t
ation build to scri
p
t
commit
|
commitdiff
|
tree
2020-03-20
Paul Bauer
Add
script to ge
n
erat
e
CI Docker files
commit
|
commitdiff
|
tree
2020-03-19
Paul Bauer
A
dd req
u
ired I
n
frastructur
e
for Gitlab
m
e
r
ges
commit
|
commitdiff
|
tree
2020-03-19
Pau
l
Bauer
Add
s
cript
t
o
gener
a
te CI Docker files
commit
|
commitdiff
|
tree
2020-03-18
Paul
B
auer
F
ix image mixup for GItla
b
doc bui
l
d
s
commit
|
commitdiff
|
tree
2020-03-09
Paul Bauer
Fix wron
g
D
ocker images in doc
b
ui
l
ds
commit
|
commitdiff
|
tree
2020-03-07
Paul Bauer
Add c
l
ang-
t
idy sc
r
ipt
commit
|
commitdiff
|
tree
2020-03-06
P
a
ul
B
au
e
r
Fix
Gi
t
lab build issues
commit
|
commitdiff
|
tree
2020-03-04
Paul Bauer
Me
r
ge "M
e
rge branch release-2020 into ma
s
ter"
commit
|
commitdiff
|
tree
2020-03-04
Paul B
a
uer
Merge branch release-2020 into master
commit
|
commitdiff
|
tree
2020-03-03
Pau
l
Ba
u
er
Pre
p
are f
o
r
2
0
2
0
.
2
commit
|
commitdiff
|
tree
2020-03-03
Paul Bauer
Version 2020
.
1
commit
|
commitdiff
|
tree
2020-03-03
Paul
B
auer
Always hash files when
b
uildin
g
from releas
e
tarba
l
l
commit
|
commitdiff
|
tree
2020-03-02
Pau
l
Bau
e
r
Add Cu
d
a build to gitl
a
b
CI
commit
|
commitdiff
|
tree
2020-03-02
Paul Bau
e
r
Re
v
ert
"Remove frozen atoms
from VCM gr
o
ups"
commit
|
commitdiff
|
tree
2020-03-02
Pa
u
l Bau
e
r
Remov
e
frozen atoms f
r
om VCM groups
commit
|
commitdiff
|
tree
2020-02-28
Paul Baue
r
Merge branch release-20
1
9 into
r
elease-2020
commit
|
commitdiff
|
tree
2020-02-28
Paul B
a
u
er
Define al
l
CPU NB kernels
commit
|
commitdiff
|
tree
2020-02-28
Paul Bauer
Versi
o
n
2
019
.
6
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Avo
i
d
i
nteger ov
e
rflow in disp
e
rsion c
o
rrec
t
i
on
commit
|
commitdiff
|
tree
2020-02-25
Paul Bauer
Revert
"
Expos
e
vsite
coun
t
ing"
commit
|
commitdiff
|
tree
2020-02-24
Paul Bauer
Fix clang-6
i
mage
t
em
p
l
ate
commit
|
commitdiff
|
tree
2020-02-21
Paul B
a
ue
r
F
i
x
G
i
tl
a
b doc
b
u
ild
commit
|
commitdiff
|
tree
2020-02-05
P
aul
Baue
r
Use more MD
L
o
g
ge
r
in prep
r
ocessin
g
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
U
s
e
M
DLogg
e
r
i
n gr
o
mpp
commit
|
commitdiff
|
tree
2020-01-31
Paul Bauer
Start using
M
DLogger in
g
m
xpr
e
pr
o
cess
commit
|
commitdiff
|
tree
2020-01-29
Paul Bauer
Workaround fo
r
Gitl
a
b
a
rchive
s
i
z
e
commit
|
commitdiff
|
tree
2020-01-29
Pa
u
l Bauer
Add repla
c
ement f
o
r
symbol table
commit
|
commitdiff
|
tree
2020-01-28
Paul
B
auer
M
e
rge branch origi
n
/rel
e
as
e
-2020 i
n
t
o m
a
ster
commit
|
commitdiff
|
tree
2020-01-24
Pau
l
Ba
u
er
A
d
d
cool quot
e
s
commit
|
commitdiff
|
tree
2020-01-24
Paul Bauer
Us
e
utf-8 for python file readi
n
g
commit
|
commitdiff
|
tree
2020-01-21
Paul Bauer
Fix document
a
tio
n
e
r
r
o
r
with doxygen >1
.
8
.
16
commit
|
commitdiff
|
tree
2020-01-17
P
aul Bauer
Act
u
al
l
y
f
i
x G
i
tl
a
b doc
bu
i
ld
commit
|
commitdiff
|
tree
2020-01-17
Paul Bauer
Fi
x
b
a
d link in dev
e
loper d
o
cs
commit
|
commitdiff
|
tree
2020-01-16
Pa
u
l Ba
u
er
Fix nightly
b
u
ild failure on G
i
tlab
commit
|
commitdiff
|
tree
2020-01-15
Paul Bauer
Update nonstd::
o
ptional
commit
|
commitdiff
|
tree
2020-01-15
P
a
ul Bauer
A
llow acces
s
to optio
n
al outside libgromacs
commit
|
commitdiff
|
tree
2020-01-14
Paul Ba
u
er
U
se ut
f
-8 for python file
r
eading
commit
|
commitdiff
|
tree
2020-01-13
Paul Bau
e
r
R
evert
"
E
x
clude bui
l
d-system files
f
r
o
m CPac
k
"
commit
|
commitdiff
|
tree
2020-01-10
Paul
B
a
ue
r
Fix compiler
w
a
r
nings on
w
indo
w
s
commit
|
commitdiff
|
tree
2020-01-07
P
aul B
a
uer
Merge branc
h
orig
i
n/release-2020 into master
commit
|
commitdiff
|
tree
2020-01-07
Pa
u
l
Bauer
Merg
e
comm
i
t d30f2cb6 from release-2
0
20
i
nto master
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Prepare f
o
r 2020
.
1
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
G
R
OMACS 2020 release
commit
|
commitdiff
|
tree
2020-01-01
Paul Bauer
Rever
t
"GROMACS 2020
r
elease"
commit
|
commitdiff
|
tree
2020-01-01
P
a
ul Ba
u
e
r
GRO
M
AC
S
2020
releas
e
commit
|
commitdiff
|
tree
2019-12-30
Pau
l
Bauer
Fix build er
r
or
w
i
th wrong name
fr
o
m
cached cmake file
commit
|
commitdiff
|
tree
2019-12-28
Paul B
a
uer
Chan
g
e
r
eleng to
give informati
o
n about Gitlab
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
E
xtend information f
o
r GPU update
commit
|
commitdiff
|
tree
2019-12-28
P
aul Bauer
Exc
l
ude build-syst
e
m f
i
l
es f
r
om
CPack
commit
|
commitdiff
|
tree
2019-12-28
Paul Bauer
Rem
o
ve membed from fea
t
ure
s
commit
|
commitdiff
|
tree
2019-12-28
P
a
ul Bauer
D
eprecate supp
o
r
t
for Armv7
commit
|
commitdiff
|
tree
2019-12-27
P
au
l
Bauer
Add copyright che
c
k and impr
o
ve
c
ache usage
commit
|
commitdiff
|
tree
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