repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Modernize FindHwloc.cmake
2019-07-05
M
a
rk Abrah
a
m
M
odernize Fin
d
Hwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
M
ark Abraham
Further
c
lang-tidy-7
f
i
x
commit
|
commitdiff
|
tree
2019-07-04
Mark Abraham
Fix c
l
ang-tidy-7 is
s
u
e
s
commit
|
commitdiff
|
tree
2019-07-03
Ma
r
k A
b
raham
Reorder o
p
tions
commit
|
commitdiff
|
tree
2019-06-18
Mar
k
Ab
r
aham
Move code h
a
ndl
i
n
g
mdrun -gpu_i
d
to
t
aska
s
signment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Ma
r
k
A
braham
Fix pygme
n
ts detection
f
or sphi
n
x f
o
r
docs build
commit
|
commitdiff
|
tree
2019-06-11
Mark A
b
raha
m
Us
e
RAI
I
approaches
for
h
a
r
dwa
r
e
i
n
form
a
ti
o
n detection
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
C
l
ean
u
p multisim, communication
,
and R
E
MD code
commit
|
commitdiff
|
tree
2019-05-24
Mark
Abraham
Reorde
r
code
b
efor
e
thread-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Teach A
r
rayRefWithPad
d
ing
to make a const
f
lavour
commit
|
commitdiff
|
tree
2019-05-22
Mark Ab
r
aham
Re
w
rite starting behavior
commit
|
commitdiff
|
tree
2019-05-22
Mark Abraham
Intr
o
duc
e
tri-state enum
s
f
o
r re
s
tarts
commit
|
commitdiff
|
tree
2019-05-22
Mark Abra
h
am
Move functionality to mdrunutili
t
y
commit
|
commitdiff
|
tree
2019-05-14
Mark Abr
a
ham
Update infrastru
c
t
ure n
e
ede
d
for restart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mar
k
Abraham
Provide hook for
forks of GROMACS
t
o desc
r
ibe
themselves
commit
|
commitdiff
|
tree
2019-05-07
Mark
Abraham
Provide
better
h
elp fo
r
using libc++
commit
|
commitdiff
|
tree
2019-05-06
Mark Abraham
Improve ho
w
mdru
n
-noa
p
pend names out
p
ut files
commit
|
commitdiff
|
tree
2019-05-03
Mark Abraham
More t
e
sts
f
or how mdru
n
-cpi restarts
handle f
i
l
es
commit
|
commitdiff
|
tree
2019-05-02
Mark Abr
a
ham
Enhan
c
e path
s
earch
f
unctions
commit
|
commitdiff
|
tree
2019-04-30
Mark
A
braham
Tes
t
the
output of "gmx m
d
run he
l
p
"
commit
|
commitdiff
|
tree
2019-04-25
Mark Ab
r
aham
Update
styl
e
guide about class
e
nums
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Clarif
y
pushing of i
n
teractio
n
types
commit
|
commitdiff
|
tree
2019-04-23
Mark
Ab
r
aham
Upda
t
e
d
clang -Wevery
t
h
i
ng
checks to
c
la
n
g-7
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Create gm
x
::compat::
o
ptional
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Move pull w
o
r
k st
r
u
ct out of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Improve swap
c
oord
s
sess
i
on lif
e
time manageme
n
t
commit
|
commitdiff
|
tree
2019-04-17
Mark Abraham
Fix post-s
u
bmit
commit
|
commitdiff
|
tree
2019-04-16
Mar
k
Abraham
Removed mdrun -gcom
commit
|
commitdiff
|
tree
2019-04-10
M
a
rk Ab
r
aham
S
tart making IMD and
s
wap model IMDModule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Re
u
se rvec
s
_diffe
r
in InteractiveMD module
commit
|
commitdiff
|
tree
2019-04-10
Mark A
b
r
aha
m
Make
I
mdSessi
o
n i
n
to a Pimpl-ed class wit
h
factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark
A
br
a
ham
Refo
r
m
IMD mo
d
ule
commit
|
commitdiff
|
tree
2019-04-03
M
ark Abra
h
a
m
Initial
d
eactivati
o
n
of
g
ro
u
p scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark
Abrah
a
m
Move MDMod
u
l
e
s initialization earlier
commit
|
commitdiff
|
tree
2019-04-01
M
ark Abraham
M
ove enerdata ownership t
o
md
r
u
nner
commit
|
commitdiff
|
tree
2019-03-28
Mark
A
braham
Move
Dom
d
ecOptions in
t
o i
t
s own header
commit
|
commitdiff
|
tree
2019-03-25
Ma
r
k Abraha
m
Support ArrayRef
o
f Enumerat
i
onA
r
ray
commit
|
commitdiff
|
tree
2019-03-25
Ma
r
k Abraham
Convert g
m
x dum
p
t
o modu
l
e
commit
|
commitdiff
|
tree
2019-03-20
Ma
r
k Abraham
C
lean up mdrun h
e
lp de
s
cr
i
ption
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Improve mimic
m
o
dule
commit
|
commitdiff
|
tree
2019-03-19
M
ark A
b
raham
Add
support for serializing
32-bit in
t
e
ge
r
s
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abra
h
am
F
i
x
clang warning
commit
|
commitdiff
|
tree
2019-03-19
M
ark Ab
r
a
h
am
Update Electr
i
cFie
l
d
modul
e
commit
|
commitdiff
|
tree
2019-03-12
M
a
rk Abraham
Fix memory
l
eak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Elimi
n
ate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Remov
e
ineff
e
ctive co
d
e for w
r
iti
n
g mor
e
TER field
s
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
M
a
rk Abraha
m
New tests
f
or
p
db2gmx and editconf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abr
a
ham
Clean up us
e
of loop indices
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Revert "Eliminat
e
md
l
ib/m
d
r
u
n
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark Abra
h
am
Eliminat
e
mdlib/mdru
n
.
h
commit
|
commitdiff
|
tree
2019-03-06
M
a
rk Abr
a
ham
Minor moderniza
t
ion
i
n
g
mx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark A
b
raham
Make pdb2gmx
tests run in
J
e
n
k
ins
commit
|
commitdiff
|
tree
2019-03-02
M
ark Abraham
Merge
b
r
anch rele
a
se-
2
01
9
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k
A
b
r
aha
m
Remov
e
def
u
nct mdrun optio
n
s
commit
|
commitdiff
|
tree
2019-02-27
Mar
k
Abraham
K
e
e
p nich
e
CMak
e
v
a
riable
s
as advanced
commit
|
commitdiff
|
tree
2019-02-27
Mark A
b
raham
Remove
m
inor broken functional
i
ty i
n
gmx ba
r
commit
|
commitdiff
|
tree
2019-02-26
Mark Abr
a
ha
m
Add ne
w
l
ine to trjconv no
t
ice t
o
users
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
Move code out of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
M
a
rk Ab
r
aham
De-duplicate
g
mx_tmpnam and
g
m
x
_fopen
_
temporary
commit
|
commitdiff
|
tree
2019-02-15
Mark Abraha
m
Improved di
a
gnostic
s
w
hen PME c
a
nnot run
on G
P
Us
commit
|
commitdiff
|
tree
2019-02-14
M
ark Abraham
Fix use of selections
r
efer
r
ing
t
o index groups
commit
|
commitdiff
|
tree
2019-02-14
Ma
r
k Abra
h
am
Revert changes to
i
mplementation
of insert-mo
l
ecul
e
s
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark
Abraham
Impr
o
ved electri
c
-fie
l
d docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Abrah
a
m
Make Ener
g
y
O
u
t
put wra
p
per class
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Reduc
e
cou
p
lin
g
to paddedv
e
c
t
o
r
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Ab
r
aham
Qui
e
t
clang warning
commit
|
commitdiff
|
tree
2019-02-12
Mark
A
braha
m
Remove gmx:
:
Re
g
ex
commit
|
commitdiff
|
tree
2019-02-08
M
a
r
k Abraham
F
ix Int
e
l compiler w
a
r
n
i
ng
commit
|
commitdiff
|
tree
2019-02-08
M
a
rk A
b
raham
Remov
e
copy_energy from
energy-writ
i
ng
s
t
eps
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Reform energy outp
u
t tests
commit
|
commitdiff
|
tree
2019-02-04
M
a
rk
Abraham
Remo
v
e SIM
D
support fr
o
m group scheme
commit
|
commitdiff
|
tree
2019-01-30
M
a
r
k
Abraham
M
e
rge remote branch r
e
lease-
2
018 in
t
o release-2
0
19
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraha
m
F
ix release notes issue links
commit
|
commitdiff
|
tree
2019-01-30
M
ark
Abraham
Fix re
l
e
a
se notes issue
l
inks
commit
|
commitdiff
|
tree
2019-01-28
Mark Abr
a
ham
Stop
t
ryin
g
to check nvcc on
W
in
d
ows
commit
|
commitdiff
|
tree
2019-01-28
M
ark
Abraha
m
Bump
CUDA r
e
q
uireme
n
t to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
M
a
rk
A
bra
h
a
m
Require clan
g
3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Fix pos
t
-submit b
u
ild
commit
|
commitdiff
|
tree
2019-01-25
Ma
r
k Abraham
Unif
y
r
egex imple
m
entation
commit
|
commitdiff
|
tree
2019-01-25
Mark Abr
a
ham
Bump required g
c
c
compil
e
r
t
o 5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
U
s
e nat
i
v
e cmake C++1
1
s
u
p
po
r
t
commit
|
commitdiff
|
tree
2019-01-22
M
ark Ab
r
aham
Rem
o
ve init
_
md and improve
init_e
m
commit
|
commitdiff
|
tree
2019-01-21
M
ark
Abraham
C
l
ean
up initial
i
z
e_lambda
s
commit
|
commitdiff
|
tree
2019-01-21
Mark Abra
h
a
m
Fix trjc
o
nv -nde
c
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Disa
b
led i
n
t
e
rn
a
l c
l
FFT when using M
S
VC with
OpenCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abrah
a
m
Improve nvcc error rep
o
rting
commit
|
commitdiff
|
tree
2019-01-18
Mark Abra
h
am
Re
m
o
v
e ctest
section
call
e
d simple
commit
|
commitdiff
|
tree
2019-01-16
M
a
rk Abraham
Migrate test configu
r
at
i
on
of
f
bs_mac
commit
|
commitdiff
|
tree
2019-01-16
Mark
Abraham
Remove severa
l
unnecessary t
h
in
g
s
commit
|
commitdiff
|
tree
2019-01-15
Ma
r
k Abraham
Rev
e
rt
e
d standar
d
ExternalProject for F
F
TW download
commit
|
commitdiff
|
tree
2019-01-14
Mark
A
b
raham
Improv
e
portability of PME
on GPU code
commit
|
commitdiff
|
tree
2019-01-14
Ma
r
k Abraham
Remov
e
c
t
est section cal
l
ed kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark
Abrah
a
m
M
igrate TPI testing to
Ve
r
l
e
t
scheme
commit
|
commitdiff
|
tree
2019-01-13
Mark Abraham
Improv
e
use of gmxpreprocess headers
commit
|
commitdiff
|
tree
2019-01-11
Mark A
b
r
aha
m
Use enum class fo
r
grompp dire
c
tiv
e
s
commit
|
commitdiff
|
tree
2019-01-11
Mar
k
Abraham
Fix
t
y
po
in r
e
lea
s
e not
e
s
commit
|
commitdiff
|
tree
2019-01-11
M
ark
Abraha
m
A
d
d help
e
r f
u
nctionality
f
or
saf
e
r enumerations
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraham
Add more checks for division
b
y
zero
commit
|
commitdiff
|
tree
2019-01-10
Mark Abraham
A
d
d m
o
re checks
for division by z
e
ro
commit
|
commitdiff
|
tree
2019-01-09
Mark
A
braham
Fix
e
ioN
a
mes
commit
|
commitdiff
|
tree
next