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Make gmx_multisim_t a C++ object
2019-09-11
M
a
rk Ab
r
aham
Make
g
mx_multisim_t a C++ o
b
ject
commit
|
commitdiff
|
tree
2019-09-11
Mark Abraham
Fix multi-sim r
e
start hand
l
ing in corner cases
commit
|
commitdiff
|
tree
2019-09-10
Mark
Abrah
a
m
Avoid
wa
r
ning
i
n no-
m
pi build
commit
|
commitdiff
|
tree
2019-09-10
Mark Abraham
Use more RAII semantics with
t
_com
m
r
ec
commit
|
commitdiff
|
tree
2019-09-06
Mark Abraham
Cle
a
n up c
o
mmre
c
un
i
formly
commit
|
commitdiff
|
tree
2019-09-05
Mark Abr
a
ha
m
Update mdrun test co
m
parison in
f
rastructur
e
commit
|
commitdiff
|
tree
2019-09-03
Mark Abraham
Si
m
plify
e
n
e
rgy-file comparis
o
n
s in tests
commit
|
commitdiff
|
tree
2019-09-02
Mark Abraham
Move initializ
a
t
ion of c
l
FFT
commit
|
commitdiff
|
tree
2019-08-30
M
ark Abr
a
ham
Fix build matrices
commit
|
commitdiff
|
tree
2019-08-29
Mark
Abraham
More
q
uotes
commit
|
commitdiff
|
tree
2019-08-28
Ma
r
k Abraha
m
Fix integration issues
commit
|
commitdiff
|
tree
2019-08-28
Ma
r
k
A
braham
Im
p
roved usability of
grompp b
y
r
ejecti
n
g more inva
l
id
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
Mark Abraham
Add in
t
egration test
s
f
o
r
exact re
s
t
a
rts
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
braham
Make FEP r
e
run
t
est
s
cov
e
r the i
n
tended lambda s
p
ace
commit
|
commitdiff
|
tree
2019-08-26
Mark A
b
raham
Convert
e
d a CUD
A
con
f
ig to use clang host-only
compil
a
tion
commit
|
commitdiff
|
tree
2019-08-26
Mark Ab
r
ah
a
m
F
i
x
pairlist bug
commit
|
commitdiff
|
tree
2019-08-23
Ma
r
k
A
braham
Update clan
g
-t
i
dy to cla
n
g vers
i
on 8
commit
|
commitdiff
|
tree
2019-08-22
M
ark Abraham
Merge b
r
anch rel
e
ase-2019
commit
|
commitdiff
|
tree
2019-08-22
M
a
rk Abraham
Imp
r
ove
c
lang-a
n
alyz
e
r
build time
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Fix release matrix
commit
|
commitdiff
|
tree
2019-08-21
Mark Ab
r
aham
Improve organizati
o
n of LINCS reporting
commit
|
commitdiff
|
tree
2019-08-20
Ma
r
k Abraham
Apply
clang-tidy-8 readability-uppercase-literal-
s
u
f
fix
commit
|
commitdiff
|
tree
2019-08-20
M
ark A
b
r
a
ham
Us
e
potential-
s
hift as default
m
odif
i
er
commit
|
commitdiff
|
tree
2019-08-20
Mark Abraha
m
R
educe c
o
sine
a
ccelerati
o
n quantity properly
commit
|
commitdiff
|
tree
2019-08-20
Mar
k
Abrah
a
m
Fix issues for clang
-
a
na
l
yzer-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abrah
a
m
Modernize t_matrix, t_mapping, t_rgb
commit
|
commitdiff
|
tree
2019-08-19
M
a
rk Abraham
Moder
n
ize
t
_
psdata
commit
|
commitdiff
|
tree
2019-08-16
M
ark Ab
r
aham
U
pdate
testin
g
matri
c
es a
n
d fix warn
i
ngs
commit
|
commitdiff
|
tree
2019-08-16
Mark Ab
r
aham
Move keyvaluet
r
e
e
w
riter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop nbnxm/gr
i
d
.
h depending on SIM
D
m
o
d
ule
commit
|
commitdiff
|
tree
2019-08-15
M
a
rk Ab
r
a
ham
Remove run-time check from calc_shifts
commit
|
commitdiff
|
tree
2019-08-14
M
ark Abraham
Fix v
v
inte
g
rato
r
s
commit
|
commitdiff
|
tree
2019-08-13
Mark Abraham
R
emov
e
workaround for buggy cmake
commit
|
commitdiff
|
tree
2019-08-13
M
ark
A
braham
Fix icc
1
9 c
o
degen i
s
sue
commit
|
commitdiff
|
tree
2019-08-12
Mark
Abraham
Quiet warning
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k
Abra
h
am
Fix o
c
l_kerne
l
targ
e
t
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abr
a
ham
Fix e
s
ti
m
ate of the
size
o
f a j list
commit
|
commitdiff
|
tree
2019-08-08
Mark Abraham
Initial
i
ze
g
mx_ekindata_t a
n
d t
_
v
cm properly
commit
|
commitdiff
|
tree
2019-08-08
Mark Abrah
a
m
S
t
op testing
I
CC on Wi
n
dows
commit
|
commitdiff
|
tree
2019-08-06
Mark
Abrah
a
m
Fix
f
o
r
MS
V
C+CU
D
A
commit
|
commitdiff
|
tree
2019-08-05
Mark
Abraham
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Remove libgromacs_
g
enerate
d
contr
i
butio
n
s fro
m
F
i
ndCUD
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abrah
a
m
Manage compiler
f
lags and some include options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Ma
r
k Abraham
I
m
prove
u
s
e
of obje
c
t
l
ibraries in l
i
b
gr
o
macs
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abrah
a
m
Me
r
ge
"Merge release-2
0
1
9
into mast
e
r"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abraham
Remove tests of
m
ake_unique
commit
|
commitdiff
|
tree
2019-07-23
M
a
rk Abraham
Upd
a
te developer
g
uide
commit
|
commitdiff
|
tree
2019-07-16
Mark
Abraham
Add gpubuf
f
e
rops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abrah
a
m
F
i
x pre-sub
m
it
b
u
ild
m
at
r
ix and
d
e
s
cript
i
on
commit
|
commitdiff
|
tree
2019-07-08
Mark
A
br
a
ham
Fix hw
l
oc a
n
d sphinx dete
c
tion
commit
|
commitdiff
|
tree
2019-07-08
Mark Ab
r
aha
m
Test specifi
c
hwloc ve
r
sions
commit
|
commitdiff
|
tree
2019-07-05
Mark Abraham
Improve
t
ests of index blo
c
k cons
t
ruc
t
ion
commit
|
commitdiff
|
tree
2019-07-05
Mark Abr
a
ham
Modernize Fi
n
dHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Ma
r
k
A
b
raham
F
u
rther clan
g
-tid
y
-7 f
i
x
commit
|
commitdiff
|
tree
2019-07-04
M
a
rk Abrah
a
m
F
ix clang-tidy-7 issues
commit
|
commitdiff
|
tree
2019-07-03
Mark
A
braham
Re
o
rder o
p
tio
n
s
commit
|
commitdiff
|
tree
2019-07-02
Mark Abraham
Clarify wording of rel
e
ase notes
commit
|
commitdiff
|
tree
2019-06-18
Mark
Abraham
M
o
ve
c
o
d
e handling mdrun -gpu_
i
d
to taskassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark A
b
raham
Fix py
g
m
ents detection
fo
r
s
phinx for docs build
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraha
m
Use RAII approaches for ha
r
dware
i
nformation
d
etection
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
C
l
e
a
n up m
u
ltisim, commun
i
ca
t
i
o
n,
an
d
REMD code
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Initiali
z
e
all of gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark A
b
raham
Reorder cod
e
b
e
fore thread-MPI
s
pawns th
r
eads
commit
|
commitdiff
|
tree
2019-05-23
M
ark Abraham
Teach Array
R
efWithPaddin
g
t
o
ma
k
e a
const f
l
avour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraha
m
Re
v
ert "Fixe
d
d
vdla
m
bda for SHAK
E
+
FE"
commit
|
commitdiff
|
tree
2019-05-22
M
a
rk Abr
a
ham
Rewrite starting behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Introd
u
ce tri-state enum
s
for r
e
starts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
M
o
ve functionality to
md
r
unutility
commit
|
commitdiff
|
tree
2019-05-20
M
a
r
k Ab
r
a
h
am
Fix
e
q
u
a
tion typ
o
commit
|
commitdiff
|
tree
2019-05-14
Mark Abrah
a
m
Update infras
t
ructure neede
d
fo
r
restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
Provide hook for forks of GROMACS to describe them
s
elve
s
commit
|
commitdiff
|
tree
2019-05-07
Mark
Abraham
Provide
b
ett
e
r help for using libc++
commit
|
commitdiff
|
tree
2019-05-07
Mark Abr
a
ham
Add an e
x
ample
of using an MP
I
wrapper
compiler
commit
|
commitdiff
|
tree
2019-05-06
M
a
rk
Abraham
I
m
p
rove how mdrun -no
a
ppen
d
n
ames output files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
More te
s
ts for how mdrun -cpi r
e
s
t
arts handle file
s
commit
|
commitdiff
|
tree
2019-05-02
Mark Abraham
Enhance pat
h
search func
t
ions
commit
|
commitdiff
|
tree
2019-04-30
Mar
k
Abrah
a
m
Test the output o
f
"
g
mx
m
d
run
help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abra
h
am
Updat
e
style guide about class enum
s
commit
|
commitdiff
|
tree
2019-04-23
Mark Abrah
a
m
C
larify pus
h
ing of
i
nteract
i
on types
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Upd
a
ted cl
a
ng -
W
e
verything
c
he
c
ks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
M
ark Abr
a
ham
Cre
a
te gmx::com
p
at
:
:optional
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
r
a
ham
Move pull work s
t
ruct ou
t
of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark
A
b
raham
Imp
r
ov
e
s
w
apcoords session li
f
etime manageme
n
t
commit
|
commitdiff
|
tree
2019-04-17
Mark Abr
a
ham
Fix post-su
b
mit
commit
|
commitdiff
|
tree
2019-04-16
M
a
rk Abra
h
am
Removed
mdrun -gcom
commit
|
commitdiff
|
tree
2019-04-13
Ma
r
k Abraham
Fix self
-
consistency tests of hwloc da
t
a structures
commit
|
commitdiff
|
tree
2019-04-12
M
ark Abrah
a
m
Improve warning mess
a
ges abo
u
t
duplica
t
e definitions
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
braham
Start maki
n
g IMD and s
w
ap model I
M
DMo
d
ule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
R
euse
r
vecs_differ i
n
In
t
e
racti
v
eMD module
commit
|
commitdiff
|
tree
2019-04-10
Mark
Abraha
m
Make ImdSes
s
ion into a Pimpl-ed
c
lass with factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mar
k
Abrah
a
m
Reform IMD m
o
dule
commit
|
commitdiff
|
tree
2019-04-09
Ma
r
k Abraham
Fix typo in AVX512 det
e
ction code
commit
|
commitdiff
|
tree
2019-04-03
M
a
rk Abr
a
ham
Initial
deactivatio
n
o
f g
r
oup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Ma
r
k
Abraham
Move MDModules ini
t
ializati
o
n earl
i
er
commit
|
commitdiff
|
tree
2019-04-01
Mark Ab
r
aham
Move enerdata
o
w
nership
to
mdr
u
nner
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Mov
e
DomdecOp
t
ions
i
nto its
o
w
n
he
a
der
commit
|
commitdiff
|
tree
2019-03-25
Mark
A
br
a
ham
S
u
pport ArrayRef of Enumer
a
tionArr
a
y
commit
|
commitdiff
|
tree
2019-03-25
M
ark Abraham
Con
v
ert
g
m
x
dump to module
commit
|
commitdiff
|
tree
2019-03-20
Mark
A
braham
Cl
e
an up mdrun h
e
lp desc
r
i
p
tion
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve
mimic
module
commit
|
commitdiff
|
tree
next