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More quotes
2019-08-29
Ma
r
k Abrah
a
m
More quotes
commit
|
commitdiff
|
tree
2019-08-28
Mar
k
A
braha
m
Fix integration
issues
commit
|
commitdiff
|
tree
2019-08-28
Mark Abraham
I
m
prov
e
d usability of grompp by rejecting
m
or
e
i
n
valid
.
.
.
commit
|
commitdiff
|
tree
2019-08-27
M
a
r
k A
b
raham
Add in
t
egration
t
es
t
s for
e
xac
t
r
e
s
tart
s
commit
|
commitdiff
|
tree
2019-08-26
Mark
A
braham
Make FEP rerun
t
e
s
t
s
cover the intended l
a
mbda spac
e
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Converted
a CUDA config to use clang host-only com
p
ila
t
io
n
commit
|
commitdiff
|
tree
2019-08-26
Mark Abraham
Fix p
a
i
r
l
is
t
bug
commit
|
commitdiff
|
tree
2019-08-23
Mar
k
Abraham
Update clan
g
-t
i
dy to clang version 8
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
M
e
r
ge
b
ranch r
e
l
ease-2019
commit
|
commitdiff
|
tree
2019-08-22
Mark Abraham
Improve clang-an
a
lyzer
build time
commit
|
commitdiff
|
tree
2019-08-22
Mark
Abrah
a
m
Fix relea
s
e m
a
tr
i
x
commit
|
commitdiff
|
tree
2019-08-21
Mar
k
Abraham
Improve organiz
a
tion of L
I
NCS repo
r
ting
commit
|
commitdiff
|
tree
2019-08-20
Mark
A
b
raham
Appl
y
clang
-
tidy-8
readabili
t
y-uppercase-liter
a
l-suf
f
ix
commit
|
commitdiff
|
tree
2019-08-20
Ma
r
k A
b
raham
Use pote
n
tial-shift as
default
m
odifier
commit
|
commitdiff
|
tree
2019-08-20
Ma
r
k
Abr
a
ham
Reduce c
o
sine acce
l
eration quan
t
i
t
y p
r
operly
commit
|
commitdiff
|
tree
2019-08-20
M
a
r
k
Ab
r
aham
Fix is
s
ues fo
r
cl
a
ng
-
analyze
r
-8
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize
t
_matrix, t_
m
appin
g
, t_r
g
b
commit
|
commitdiff
|
tree
2019-08-19
Mark Abraham
Modernize t_psd
a
ta
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Update
t
est
i
ng matr
i
ces
a
nd fix warni
n
gs
commit
|
commitdiff
|
tree
2019-08-16
Ma
r
k Abrah
a
m
Move k
e
y
valuetre
e
w
r
iter code
commit
|
commitdiff
|
tree
2019-08-16
Mark Abraham
Stop n
b
nx
m
/grid
.
h depending on SIMD
mod
u
l
e
commit
|
commitdiff
|
tree
2019-08-15
Mark A
b
raham
Remove run-time check from calc_shi
f
ts
commit
|
commitdiff
|
tree
2019-08-14
Mark Abraham
Fix vv integrators
commit
|
commitdiff
|
tree
2019-08-13
M
a
rk Abraham
Re
m
ove workaround for
buggy c
m
a
k
e
commit
|
commitdiff
|
tree
2019-08-13
Mar
k
Abraham
Fix
icc
19 cod
e
g
en issu
e
commit
|
commitdiff
|
tree
2019-08-12
Mar
k
Abraham
Quiet
warning
commit
|
commitdiff
|
tree
2019-08-12
Ma
r
k Abra
h
am
Fix ocl_k
e
rnel target
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k
A
b
r
ah
a
m
Fix e
s
tima
t
e of
the
s
ize of a j li
s
t
commit
|
commitdiff
|
tree
2019-08-08
Ma
r
k Abraham
Initialize gmx_ekindata_t and t_vcm p
r
operly
commit
|
commitdiff
|
tree
2019-08-08
M
ark Abraham
Stop
t
esting ICC on Win
d
ows
commit
|
commitdiff
|
tree
2019-08-06
Mark
Abraha
m
Fix for MSVC+CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mar
k
Abrah
a
m
Add quote
commit
|
commitdiff
|
tree
2019-08-05
Mark A
b
raham
Rem
o
ve libgroma
c
s
_generated
c
ontributions from FindCUDA
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
M
an
a
ge compiler
f
lags and so
m
e include o
p
ti
o
ns per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
I
m
pro
v
e use of object libraries in libgromacs
commit
|
commitdiff
|
tree
2019-08-01
M
ark Abraha
m
Mer
g
e
"Merge release-201
9
i
n
to master"
commit
|
commitdiff
|
tree
2019-07-24
Mark Abr
a
ham
Remove tests o
f
make_uniqu
e
commit
|
commitdiff
|
tree
2019-07-23
Mark Abraham
Upda
t
e
d
e
veloper guide
commit
|
commitdiff
|
tree
2019-07-16
Mark Ab
r
aha
m
Add gpu
b
ufferops test matri
x
commit
|
commitdiff
|
tree
2019-07-11
Mark
Abraham
Fix pre-submit buil
d
matrix
a
nd descri
p
tion
commit
|
commitdiff
|
tree
2019-07-08
Mark Abrah
a
m
F
i
x hwloc and
s
p
hinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mar
k
Abraha
m
Test specific hwlo
c
v
e
r
sions
commit
|
commitdiff
|
tree
2019-07-05
Mark
Abraham
Improve
t
ests of index bloc
k
construction
commit
|
commitdiff
|
tree
2019-07-05
Mar
k
A
brah
a
m
M
o
d
ernize
FindH
w
l
o
c
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraha
m
Fu
r
ther clang-t
i
dy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Ma
r
k Abraham
Fix clang-
t
idy
-
7
issue
s
commit
|
commitdiff
|
tree
2019-07-03
M
a
r
k
A
braham
Reorde
r
o
pti
o
n
s
commit
|
commitdiff
|
tree
2019-07-02
Mark Abraham
Clari
f
y wordin
g
of re
l
eas
e
note
s
commit
|
commitdiff
|
tree
2019-06-18
Mark Abraham
Move code ha
n
d
l
i
n
g
mdrun -g
p
u_id to taskassignment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
M
ark A
b
raham
Fix pygments det
e
ction for
sp
h
in
x
f
o
r
docs build
commit
|
commitdiff
|
tree
2019-06-11
Mark Ab
r
ah
a
m
Use RAII approach
e
s f
o
r
hard
w
are i
n
fo
r
mation detection
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Cle
a
n up multi
s
im, commun
i
cation,
and RE
M
D code
commit
|
commitdiff
|
tree
2019-06-11
M
ark Ab
r
aham
Initialize a
l
l
of
g
mx_domd
e
c_comm
_
t
commit
|
commitdiff
|
tree
2019-05-24
M
a
r
k
Abraham
Reorde
r
code before
t
h
r
ead-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark A
b
raham
T
each Arra
y
R
efWithPadding to make a con
s
t flavour
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Revert
"
F
ixed dv
d
lambda
f
o
r
SHAKE + FE"
commit
|
commitdiff
|
tree
2019-05-22
Mark Ab
r
aha
m
Rewrite
s
tarting
behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
In
t
roduc
e
tri-state enums for restarts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraha
m
Move function
a
lit
y
to
mdrunutility
commit
|
commitdiff
|
tree
2019-05-20
Mar
k
Abraham
Fi
x
equation typo
commit
|
commitdiff
|
tree
2019-05-14
Mark Abra
h
am
Upd
a
t
e
i
nfrastructure ne
e
ded for re
s
tart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Ma
r
k
A
braham
Pr
o
vide h
o
ok for forks
o
f GROMACS to describe themselv
e
s
commit
|
commitdiff
|
tree
2019-05-07
M
a
rk Abraham
Pr
o
vide b
e
tter help for us
i
ng
libc++
commit
|
commitdiff
|
tree
2019-05-07
M
ark A
b
raham
Add an
example of u
s
ing an
M
PI wrapper compiler
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Improve how m
d
run -noapp
e
nd names
o
utput files
commit
|
commitdiff
|
tree
2019-05-03
M
ark
A
brah
a
m
More
t
ests for how md
r
un -cpi restarts handle files
commit
|
commitdiff
|
tree
2019-05-02
M
a
rk Abr
a
ham
Enhance path searc
h
f
unc
t
ions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abraha
m
Test
t
he outp
u
t of "
g
mx mdrun
help"
commit
|
commitdiff
|
tree
2019-04-25
M
a
rk Abraha
m
Update s
t
yle guide ab
o
ut class enums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarify pushing of intera
c
tion
t
ype
s
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
U
p
d
at
e
d c
l
ang -Weverything chec
k
s to c
l
a
n
g
-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Crea
t
e gmx::c
o
m
pat::optional
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
M
ove pu
l
l work struc
t
ou
t
of
inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark
Abraham
Im
p
rove swapc
o
ords session lifetim
e
management
commit
|
commitdiff
|
tree
2019-04-17
Mark
Abrah
a
m
Fix
post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraham
R
e
move
d
m
d
r
u
n -gcom
commit
|
commitdiff
|
tree
2019-04-13
M
a
rk Abraham
Fix sel
f
-
c
onsistency tes
t
s
of
h
w
loc
d
a
ta
s
tructures
commit
|
commitdiff
|
tree
2019-04-12
Mark A
b
raham
Improve wa
r
n
ing messag
e
s
a
bo
u
t duplicate definitions
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
h
a
m
S
t
art makin
g
IMD and swap mode
l
IMDModule
commit
|
commitdiff
|
tree
2019-04-10
Mark
Abrah
a
m
Reuse rvecs_differ in InteractiveMD m
o
dule
commit
|
commitdiff
|
tree
2019-04-10
Mark Ab
r
ah
a
m
Make ImdSessi
o
n int
o
a
Pimpl-ed clas
s
wi
t
h
f
a
c
t
o
r
y
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abr
a
ham
Reform IMD mo
d
ul
e
commit
|
commitdiff
|
tree
2019-04-09
Mark A
b
raham
Fi
x
typo
i
n AVX512 detection co
d
e
commit
|
commitdiff
|
tree
2019-04-03
Ma
r
k Abra
h
a
m
Initi
a
l
d
e
activatio
n
o
f
g
r
oup scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abr
a
h
a
m
M
o
ve MDModules
initia
l
izati
o
n earli
e
r
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Mov
e
ener
d
a
ta o
w
nership to
m
drunne
r
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraha
m
Move D
o
mdecOpt
i
ons int
o
its own
h
eader
commit
|
commitdiff
|
tree
2019-03-25
M
a
rk Abraham
Support ArrayRef of Enume
r
a
t
ionArray
commit
|
commitdiff
|
tree
2019-03-25
M
ark Abraham
Convert g
m
x dump t
o
module
commit
|
commitdiff
|
tree
2019-03-20
Mark
A
b
r
aham
Clean up mdr
u
n he
l
p description
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improv
e
mimic
module
commit
|
commitdiff
|
tree
2019-03-19
Mark
A
bra
h
am
Add
support for seri
a
li
z
ing
3
2-bit integ
e
rs
commit
|
commitdiff
|
tree
2019-03-19
Mark Ab
r
aham
Fix
c
lang
w
arning
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k
A
b
r
a
ham
U
pdate ElectricField module
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abraham
Pre
v
ent
e
d
F
FTW build error
s
w
ith clang and AVX-512
commit
|
commitdiff
|
tree
2019-03-13
Mark Abraham
Pr
o
vide rem
i
nder of which
n
vcc is in use
commit
|
commitdiff
|
tree
2019-03-12
Ma
r
k Abr
a
h
a
m
Fix memory leak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
E
liminate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remov
e
ineffectiv
e
code for writing more TER fie
l
ds
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
New
t
es
t
s for
pdb2gmx and editconf
commit
|
commitdiff
|
tree
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