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Added more docs and tests to EnumerationArray
2019-08-06
Mark
A
b
raham
Fix for MS
V
C
+
CUDA
commit
|
commitdiff
|
tree
2019-08-05
Mark Abraham
Add quot
e
commit
|
commitdiff
|
tree
2019-08-05
M
ark
A
braham
Remove
libgromac
s
_generat
e
d contributions fro
m
FindCU
D
A
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraham
Mana
g
e co
m
piler flags a
n
d some incl
u
de options per
.
.
.
commit
|
commitdiff
|
tree
2019-08-01
Mark Ab
r
aham
I
m
prove use o
f
o
b
j
e
c
t
libraries in lib
g
rom
a
cs
commit
|
commitdiff
|
tree
2019-08-01
Mark Abraha
m
Merge "Merge rel
e
ase-201
9
i
nto
m
aster"
commit
|
commitdiff
|
tree
2019-07-24
M
a
rk Abraham
Remove tests of make
_
uniq
u
e
commit
|
commitdiff
|
tree
2019-07-23
Mark
A
braha
m
Upd
a
t
e
developer gu
i
de
commit
|
commitdiff
|
tree
2019-07-16
Mark Abraham
Add
g
pubufferops test matrix
commit
|
commitdiff
|
tree
2019-07-11
Mark Abraham
Fix pre-submit build
m
atri
x
and
d
escriptio
n
commit
|
commitdiff
|
tree
2019-07-08
M
a
rk Abraham
Fi
x
hwloc an
d
sphinx detection
commit
|
commitdiff
|
tree
2019-07-08
Mark A
b
ra
h
am
Test s
p
ecific hwloc
ve
r
sions
commit
|
commitdiff
|
tree
2019-07-05
Mark Ab
r
aham
Improve tests of ind
e
x b
l
ock construc
t
ion
commit
|
commitdiff
|
tree
2019-07-05
M
a
r
k Abr
a
h
am
Moder
n
iz
e
FindHwloc
.
cmake
commit
|
commitdiff
|
tree
2019-07-04
Mark
Abraham
Furth
e
r clang-tidy-7 fix
commit
|
commitdiff
|
tree
2019-07-04
Mark Abr
a
ham
Fix clang-tidy
-
7 issues
commit
|
commitdiff
|
tree
2019-07-03
Ma
r
k Abraham
R
e
order
o
ption
s
commit
|
commitdiff
|
tree
2019-07-02
M
ark Abraha
m
Clar
i
fy wording of release notes
commit
|
commitdiff
|
tree
2019-06-18
Mar
k
Abraham
Mov
e
c
ode handling mdrun -g
p
u_id
to ta
s
k
assi
g
nment
.
.
.
commit
|
commitdiff
|
tree
2019-06-12
Mark Abraham
Fix pyg
m
ents d
e
t
ection for sphin
x
for docs b
u
i
l
d
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Use RAII appr
o
aches for hardware infor
m
a
tion d
e
tectio
n
commit
|
commitdiff
|
tree
2019-06-11
Mark Abraham
Cle
a
n
u
p m
u
ltisim, communicati
o
n,
and REMD c
o
de
commit
|
commitdiff
|
tree
2019-06-11
Mark
A
b
raham
Initialize all of gmx_domdec_comm_t
commit
|
commitdiff
|
tree
2019-05-24
Mark
A
brah
a
m
Reorder c
o
de before thread-MPI spawns threads
commit
|
commitdiff
|
tree
2019-05-23
Mark Abraham
Teach Arra
y
RefWithPadding to make a con
s
t flavo
u
r
commit
|
commitdiff
|
tree
2019-05-23
M
a
rk Abraham
Revert "Fix
e
d d
v
dl
a
mbda for SHAKE +
FE"
commit
|
commitdiff
|
tree
2019-05-22
M
ark A
b
ra
h
a
m
Rewrite startin
g
b
ehavio
r
commit
|
commitdiff
|
tree
2019-05-22
Ma
r
k Abr
a
ham
Intr
o
du
c
e tri-s
t
a
te e
n
ums
f
o
r
restarts
commit
|
commitdiff
|
tree
2019-05-22
Mar
k
A
braham
Move funct
i
o
nalit
y
to
mdrunutility
commit
|
commitdiff
|
tree
2019-05-20
Mark Abraha
m
F
ix e
q
uation typo
commit
|
commitdiff
|
tree
2019-05-14
Mar
k
Abraha
m
Upda
t
e infrastructure needed for
r
estart rewrite
commit
|
commitdiff
|
tree
2019-05-08
Mark Abraham
Provide hoo
k
for forks of
GRO
M
ACS to
describe themselve
s
commit
|
commitdiff
|
tree
2019-05-07
Mark Abraham
P
r
ovide
b
etter help for usin
g
libc++
commit
|
commitdiff
|
tree
2019-05-07
Ma
r
k
Abraham
Add
a
n example
of using a
n
M
P
I wrapper compil
e
r
commit
|
commitdiff
|
tree
2019-05-06
Mar
k
Abraham
Improve how mdrun -noappend n
a
m
es output fil
e
s
commit
|
commitdiff
|
tree
2019-05-03
Mark Ab
r
aham
More tests fo
r
how mdrun -cpi restarts handle files
commit
|
commitdiff
|
tree
2019-05-02
Mark Abr
a
ham
Enhance
p
a
th se
a
rch functions
commit
|
commitdiff
|
tree
2019-04-30
Mark Abrah
a
m
Test the
o
utpu
t
o
f
"gm
x
md
r
un help"
commit
|
commitdiff
|
tree
2019-04-25
Mark Abraham
Upd
a
te style guide abo
u
t cl
a
ss enums
commit
|
commitdiff
|
tree
2019-04-23
M
ark Abraham
Clarify
p
ushing
o
f
in
t
era
c
tion
ty
p
e
s
commit
|
commitdiff
|
tree
2019-04-23
Mark Abraham
Upda
t
ed clan
g
-Weverythin
g
checks to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mar
k
A
b
raha
m
Create
g
mx::compa
t
::optio
n
al
commit
|
commitdiff
|
tree
2019-04-18
M
a
rk
Abraham
Mo
v
e
pull
w
o
rk
struct out of inp
u
tr
e
c
commit
|
commitdiff
|
tree
2019-04-18
Mark Abrah
a
m
Impr
o
ve swapcoords sess
i
on lif
e
time mana
g
ement
commit
|
commitdiff
|
tree
2019-04-17
Mark Abr
a
ham
Fix post-submit
commit
|
commitdiff
|
tree
2019-04-16
Mark Abraha
m
Remov
e
d
m
drun -g
c
om
commit
|
commitdiff
|
tree
2019-04-13
M
a
rk Abraham
Fix se
l
f
-c
o
n
sistency tests of hwloc da
t
a s
t
r
u
ctu
r
es
commit
|
commitdiff
|
tree
2019-04-12
Mark
A
b
r
a
ham
Improve warni
n
g messages
about d
u
pl
i
cate
definitions
commit
|
commitdiff
|
tree
2019-04-10
Mark Ab
r
ah
a
m
S
t
art making IMD and swap model
IMDMo
d
u
l
e
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Reuse rvecs_
d
i
f
fer in Interacti
v
e
MD module
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Make ImdSession
i
nto
a Pi
m
pl-ed class with
factory
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Ref
o
rm IMD module
commit
|
commitdiff
|
tree
2019-04-09
Mark Abraham
Fix typ
o
i
n
AVX5
1
2 detec
t
ion code
commit
|
commitdiff
|
tree
2019-04-03
Mark A
b
r
aha
m
Initi
a
l deacti
v
ation of group scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move M
D
Mo
d
ules
i
n
itialization
e
arlier
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Mo
v
e
e
n
e
rdata ownership to mdru
n
ner
commit
|
commitdiff
|
tree
2019-03-28
Mark Abrah
a
m
Move Dom
d
ecOptions into
i
ts own
h
e
ade
r
commit
|
commitdiff
|
tree
2019-03-25
Mark A
b
raha
m
Support
A
rrayR
e
f of Enume
r
ati
o
nArray
commit
|
commitdiff
|
tree
2019-03-25
M
ark Ab
r
aham
Conv
e
r
t
gmx dump to modul
e
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Clean up md
r
un help
desc
r
iption
commit
|
commitdiff
|
tree
2019-03-20
Mark Abraham
Im
p
rove mimic module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraham
Add s
u
ppor
t
for s
e
rializ
i
n
g 32-bit in
t
e
g
ers
commit
|
commitdiff
|
tree
2019-03-19
Ma
r
k Abra
h
am
Fix clang warn
i
n
g
commit
|
commitdiff
|
tree
2019-03-19
M
ark
Abraham
Update ElectricFie
l
d module
commit
|
commitdiff
|
tree
2019-03-19
Mark Abraha
m
Prevent
e
d FFTW b
u
i
ld err
o
rs with clang and AVX-5
1
2
commit
|
commitdiff
|
tree
2019-03-13
Ma
r
k A
b
raham
Provid
e
r
eminder o
f
wh
i
ch nv
c
c is
i
n use
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix mem
o
ry leak
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Abr
a
ham
E
l
iminate mdlib
/
mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraha
m
Remov
e
inef
f
ectiv
e
c
o
de fo
r
writi
n
g more T
E
R fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
M
a
r
k
Abrah
a
m
New
tests for pdb2gmx an
d
editco
n
f
commit
|
commitdiff
|
tree
2019-03-06
Mar
k
Abraham
Clean up use of loop indices
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
R
ever
t
"Eliminate mdlib/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Ma
r
k Abra
h
a
m
Eli
m
inate mdlib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
M
ark Abraham
Minor modernization in gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
M
a
rk
Abra
h
am
Ma
k
e pdb2gmx tests run in Je
n
ki
n
s
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k A
b
raham
Merge branch release-2019
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k Abrah
a
m
Re
m
ove def
u
n
ct md
r
un options
commit
|
commitdiff
|
tree
2019-02-27
Ma
r
k Abraha
m
Keep niche CMak
e
variables as ad
v
a
n
ced
commit
|
commitdiff
|
tree
2019-02-27
Mark A
b
raham
R
e
move minor br
o
ken functionality
i
n gm
x
bar
commit
|
commitdiff
|
tree
2019-02-26
Ma
r
k Abraham
Add new line to trjconv notice t
o
users
commit
|
commitdiff
|
tree
2019-02-25
Mark Abra
h
am
Move code
out of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
De-
d
u
p
licat
e
gmx_tmpnam and gmx_f
o
pen_temporary
commit
|
commitdiff
|
tree
2019-02-15
Mark
A
b
r
aham
Improved
diagn
o
st
i
cs
w
h
e
n PME cannot
r
un
o
n
G
P
Us
commit
|
commitdiff
|
tree
2019-02-14
M
a
r
k Abr
a
ham
Fix use of sele
c
t
ions r
e
f
errin
g
to index gro
u
ps
commit
|
commitdiff
|
tree
2019-02-14
Ma
r
k Abraham
Reve
r
t changes to
imple
m
entat
i
on of
i
n
sert-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Mark Ab
r
aham
Improved elect
r
ic-field docs
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Make
E
nergyOutput wrapper class
commit
|
commitdiff
|
tree
2019-02-13
Mark Abr
a
ham
Reduce coupling to paddedv
e
c
tor
.
h
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Quiet cla
n
g warning
commit
|
commitdiff
|
tree
2019-02-12
Mark Abraham
Remove gmx::Re
g
ex
commit
|
commitdiff
|
tree
2019-02-08
Mark
A
bra
h
am
Fix In
t
el compiler warnin
g
commit
|
commitdiff
|
tree
2019-02-08
M
ark Abraham
Remove cop
y
_e
n
ergy from
energy-writing
steps
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Reform energy
o
u
t
put tes
t
s
commit
|
commitdiff
|
tree
2019-02-04
Mar
k
Ab
r
a
h
a
m
Remov
e
SIMD support fro
m
g
r
oup
s
che
m
e
commit
|
commitdiff
|
tree
2019-01-30
Mark
A
b
r
aham
Merge
rem
o
te bra
n
ch release-201
8
into release-2019
commit
|
commitdiff
|
tree
2019-01-30
Mar
k
A
b
raham
F
ix release notes
i
ssue link
s
commit
|
commitdiff
|
tree
2019-01-30
M
a
rk
A
braham
Fi
x
release
n
otes
i
ssue links
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraha
m
Stop
trying to c
h
eck nv
c
c on Windows
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
Bump
C
UDA requirement
to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark A
b
raham
Require clang 3
.
6
commit
|
commitdiff
|
tree
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