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Update cmake version for docs container
2019-08-22
Mark Ab
r
a
ham
M
er
g
e
branc
h
r
elease-2019
commit
|
commitdiff
|
tree
2019-08-22
Ma
r
k Abraham
Improve clan
g
-analyzer
b
u
ild tim
e
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix relea
s
e matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Abr
a
h
am
Improve organization o
f
LINCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
A
p
ply clan
g
-tidy-8 readabil
i
ty-upperc
a
se-lit
e
ral-suffix
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
Use poten
t
ial-
s
hift
as defaul
t
modifier
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraham
R
e
d
u
ce cosine
a
cceleration
quantity properly
commit
|
commitdiff
|
tree
2019-08-20
M
ark Abra
h
a
m
Fix issues f
o
r clan
g
-a
n
alyzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Moderni
z
e t
_
m
atrix, t
_
mapping, t
_
rgb
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Moderni
z
e
t
_
psdata
commit
|
commitdiff
|
tree
2019-08-16
Mar
k
Abraham
Update testing
m
a
tr
i
ces
a
nd fix warn
i
ngs
commit
|
commitdiff
|
tree
2019-08-16
Mark Abr
a
h
a
m
Mo
v
e keyvaluetree
w
rite
r
code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbn
x
m/gr
i
d
.
h depending on
SIMD module
commit
|
commitdiff
|
tree
2019-08-15
Mark Abraham
R
emov
e
run-time check from cal
c
_s
h
ifts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-13
Mark Ab
r
aham
R
emove workaroun
d
for buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
Mark
A
braham
Fix
i
c
c 19
c
odegen i
s
sue
commit
|
commitdiff
|
tree
2019-08-12
Mark
A
bra
h
am
Q
uiet warning
commit
|
commitdiff
|
tree
2019-08-12
Mark
A
braham
Fix ocl_kernel target
commit
|
commitdiff
|
tree
2019-08-08
M
ark Abra
h
a
m
Fix e
s
timate o
f
t
he
s
ize
o
f a j list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abrah
a
m
Initialize gmx_e
k
indata_t and t
_
vcm properly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abra
h
a
m
St
o
p
t
e
st
i
ng ICC on Windows
commit
|
commitdiff
|
tree
2019-08-06
Mark Ab
r
aham
F
i
x for M
S
VC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
M
ark A
b
raham
Ad
d
quote
commit
|
commitdiff
|
tree
2019-08-05
Mark A
b
raham
Remove
libgromacs_ge
n
e
r
ated cont
r
ibution
s
from
Find
C
UDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abr
a
ham
Manage compile
r
fl
a
gs and some include options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Improve use of object libraries
in l
i
b
gromac
s
commit
|
commitdiff
|
tree
2019-08-01
Mark Abrah
a
m
Merge
"
M
erge
release-2019 into mas
t
er
"
commit
|
commitdiff
|
tree
2019-07-24
Mark
A
braham
Remove
t
e
sts
o
f
m
a
ke_un
i
que
commit
|
commitdiff
|
tree
2019-07-23
Ma
r
k
Abraham
Update dev
e
loper guide
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add g
p
ubufferops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark
Abraham
Fix pr
e
-submit build matri
x
and description
commit
|
commitdiff
|
tree
2019-07-08
Mark Abraham
Fix hwloc and sphinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark A
b
raham
Test s
p
ecific hwlo
c
v
er
s
ions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abrah
a
m
I
m
pro
v
e tes
t
s of ind
e
x b
l
o
c
k
construction
commit
|
commitdiff
|
tree
2019-07-05
Mark A
b
r
a
ham
M
o
dernize FindHwloc
.
c
make
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Furthe
r
cla
n
g-tidy-7
f
i
x
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraha
m
Fix c
l
ang-tidy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark Abr
a
h
am
R
eord
e
r o
p
tions
commit
|
commitdiff
|
tree
2019-07-02
Ma
r
k Abraha
m
Clarify wording of
release notes
commit
|
commitdiff
|
tree
2019-06-18
Mark Abr
a
h
am
Move
c
o
de handling
m
drun -gpu_i
d
to taskas
s
ignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Ab
r
ah
a
m
Fi
x
py
g
men
t
s detecti
o
n for
s
phinx for docs buil
d
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use RAII ap
p
roac
h
es f
o
r
hardw
a
re
in
f
ormation detection
commit
|
commitdiff
|
tree
2019-06-11
Mar
k
Abraham
Cl
e
an up multisim, comm
u
n
icati
o
n, and REMD c
o
de
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Initialize all of gmx_dom
d
ec_comm
_
t
commit
|
commitdiff
|
tree
2019-05-24
Mar
k
Abraham
R
e
o
rder code before th
r
ead-MPI
s
pawns t
h
reads
commit
|
commitdiff
|
tree
2019-05-23
M
ark Ab
r
aham
Teach ArrayRefWithPadding
t
o ma
k
e a const flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Revert "
F
ixe
d
dvdlam
b
d
a for SHA
K
E + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Rewri
t
e starti
n
g behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abr
a
ham
Introdu
c
e tri-
s
tate en
u
ms for rest
a
rt
s
commit
|
commitdiff
|
tree
2019-05-22
Mark Ab
r
aham
Move
fu
n
ct
i
o
n
al
i
t
y to mdrunuti
l
ity
commit
|
commitdiff
|
tree
2019-05-20
Ma
r
k A
b
raham
Fix
e
q
u
ation typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abraha
m
U
p
date infrastruct
u
re n
e
eded for restart rew
r
ite
commit
|
commitdiff
|
tree
2019-05-08
Mar
k
A
braham
Pr
o
v
i
de hook for forks of
GROMACS t
o
describe themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark Ab
r
aham
Pro
v
ide bette
r
h
e
lp for using li
b
c++
commit
|
commitdiff
|
tree
2019-05-07
Mark A
b
raham
A
dd an example of using an MPI wrapper compi
l
e
r
commit
|
commitdiff
|
tree
2019-05-06
Mark
Abraham
Improve h
o
w mdrun -noappend names output files
commit
|
commitdiff
|
tree
2019-05-03
Ma
r
k Abraham
More tests for ho
w
md
r
un
-
c
pi re
s
tarts hand
l
e
f
i
l
es
commit
|
commitdiff
|
tree
2019-05-02
Mar
k
A
b
r
aham
E
n
han
c
e path sear
c
h fun
c
tions
commit
|
commitdiff
|
tree
2019-04-30
Mark
A
braham
Test the output o
f
"gmx mdrun he
l
p"
commit
|
commitdiff
|
tree
2019-04-25
Ma
r
k Abrah
a
m
U
p
d
ate st
y
le guide ab
o
ut clas
s
enums
commit
|
commitdiff
|
tree
2019-04-23
M
a
rk
Abrah
a
m
Clarify pushing of
i
nteraction types
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
U
p
date
d
cla
n
g
-
We
v
erything checks to
clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abra
h
am
Create gmx::com
p
at::opti
o
nal
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Move pull work
s
truct out of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abr
a
ham
Improv
e
s
wapcoords sessi
o
n
li
f
eti
m
e management
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
F
i
x p
o
s
t
-submit
commit
|
commitdiff
|
tree
2019-04-16
M
ark
A
b
r
aham
Removed mdrun
-
gcom
commit
|
commitdiff
|
tree
2019-04-13
Mar
k
Abr
a
ham
F
ix
s
elf-
c
onsisten
c
y tests of
h
w
l
oc data structures
commit
|
commitdiff
|
tree
2019-04-12
Mark Ab
r
aham
Improve w
a
rning m
e
s
s
a
ges about d
u
p
l
icate definitio
n
s
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
braham
Start mak
i
ng IMD and swap
m
o
del IMDMo
d
ule
commit
|
commitdiff
|
tree
2019-04-10
Ma
r
k
A
braham
Reus
e
rvecs_d
i
ff
e
r i
n
Inte
r
act
i
veM
D
module
commit
|
commitdiff
|
tree
2019-04-10
Mark Ab
r
aham
M
a
ke I
m
dSe
s
sion into a Pimp
l
-
e
d
c
l
a
s
s
with fa
c
tory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark A
b
raham
Reform IMD module
commit
|
commitdiff
|
tree
2019-04-09
Ma
r
k
A
brah
a
m
Fix typo in A
V
X512 det
e
ctio
n
code
commit
|
commitdiff
|
tree
2019-04-03
Mark Abraham
I
nitia
l
deact
i
vation of g
r
oup
s
c
heme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Ab
r
aham
Move MDModules
initialization earlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move enerdata o
w
n
er
s
hip to mdrunner
commit
|
commitdiff
|
tree
2019-03-28
Mark Ab
r
aham
Move Dom
d
ecOptions into its own header
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Support ArrayRef o
f
EnumerationArray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Conv
e
r
t
g
mx
du
m
p
to module
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Clean up mdrun help
d
escri
p
tion
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
I
mp
r
ove mimic modul
e
commit
|
commitdiff
|
tree
2019-03-19
Mark Abra
h
am
Add support for
s
eria
l
izing 32-bit intege
r
s
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k A
b
raham
Fix clang warning
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraha
m
Up
d
ate ElectricField
module
commit
|
commitdiff
|
tree
2019-03-19
M
a
r
k
Abra
h
am
Prevented FFTW build
e
r
r
ors with clang an
d
AVX
-
512
commit
|
commitdiff
|
tree
2019-03-13
M
a
rk Abraham
Prov
i
de
r
eminder of whi
c
h n
v
cc is in
use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix memory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Elim
i
nate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
M
ark Abraham
Remove i
n
effec
t
ive co
d
e for
w
r
i
ting more TE
R
fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abrah
a
m
New t
e
sts
f
o
r
p
d
b2gmx and e
d
itconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraha
m
C
l
ea
n
up u
s
e of loop ind
i
ces
commit
|
commitdiff
|
tree
2019-03-06
Ma
r
k Abr
a
ham
Revert "Eliminat
e
mdlib/mdrun
.
h
"
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Elimin
a
te mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
Mark
Abraham
Mino
r
modern
i
zat
i
o
n in gmx_du
m
p
commit
|
commitdiff
|
tree
2019-03-05
Mark Abrah
a
m
Make
p
d
b
2
g
m
x test
s
run in Jenkins
commit
|
commitdiff
|
tree
2019-03-02
Mark Abraham
Merg
e
branch release-2019
commit
|
commitdiff
|
tree
2019-03-02
M
ark Abraha
m
Remove defunct m
d
run o
p
tions
commit
|
commitdiff
|
tree
2019-02-27
Mark Abraha
m
Keep niche CM
a
ke variabl
e
s as advan
c
ed
commit
|
commitdiff
|
tree
next