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Enhance path search functions
2019-05-02
Mark Abra
h
am
En
h
ance path search functio
n
s
commit
|
commitdiff
|
tree
2019-04-30
Mark Abraha
m
T
e
st
t
he
o
utput o
f
"gmx mdr
u
n h
e
l
p
"
commit
|
commitdiff
|
tree
2019-04-25
Ma
r
k Abraham
U
pdate
style gu
i
de abou
t
cla
s
s enums
commit
|
commitdiff
|
tree
2019-04-23
M
a
r
k
Abraham
Cla
r
ify pushing of interaction t
y
p
e
s
commit
|
commitdiff
|
tree
2019-04-23
Mark A
b
ra
h
am
Updated clang -Weverythi
n
g check
s
to clang-7
commit
|
commitdiff
|
tree
2019-04-18
Mark A
b
raham
Crea
t
e
gmx:
:
compat::optional
commit
|
commitdiff
|
tree
2019-04-18
Mark Abraham
Move pul
l
wo
r
k struct out
of inputrec
commit
|
commitdiff
|
tree
2019-04-18
Ma
r
k
Abrah
a
m
Improve swapcoords session life
t
ime mana
g
ement
commit
|
commitdiff
|
tree
2019-04-17
M
a
rk Abraham
Fix po
s
t-submit
commit
|
commitdiff
|
tree
2019-04-16
M
a
rk Ab
r
aham
Rem
o
v
ed
mdrun -gc
o
m
commit
|
commitdiff
|
tree
2019-04-10
M
a
r
k
A
b
raham
Start making
I
MD and swap model IMDModul
e
commit
|
commitdiff
|
tree
2019-04-10
Ma
r
k Abraham
Reuse
rvecs_di
f
fer in InteractiveMD m
o
dule
commit
|
commitdiff
|
tree
2019-04-10
Mark Abraham
Make
I
mdSession i
n
t
o a
Pimpl-ed class with factor
y
.
.
.
commit
|
commitdiff
|
tree
2019-04-10
Ma
r
k Ab
r
aham
Ref
o
rm I
M
D module
commit
|
commitdiff
|
tree
2019-04-03
M
a
rk Abraha
m
Init
i
al deactivati
o
n of group scheme
.
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move MDModules
initializ
a
tion earl
i
er
commit
|
commitdiff
|
tree
2019-04-01
Mark Abraham
Move enerdata ownership to
m
drun
n
er
commit
|
commitdiff
|
tree
2019-03-28
Mark Abraham
Move
D
omdec
O
ptions into i
t
s
own header
commit
|
commitdiff
|
tree
2019-03-25
Mark
Abr
a
ha
m
Su
p
port ArrayR
e
f of EnumerationArray
commit
|
commitdiff
|
tree
2019-03-25
Mark Abraham
Convert gmx
dump t
o
modul
e
commit
|
commitdiff
|
tree
2019-03-20
M
ar
k
Abrah
a
m
Clean up md
r
un help descrip
t
ion
commit
|
commitdiff
|
tree
2019-03-20
Mark
A
braham
Improve mimic modul
e
commit
|
commitdiff
|
tree
2019-03-19
M
a
rk Abraham
Add support for serializi
n
g 3
2
-bit i
n
tegers
commit
|
commitdiff
|
tree
2019-03-19
Mark
A
braham
F
i
x clang
w
ar
n
i
ng
commit
|
commitdiff
|
tree
2019-03-19
M
ark Abra
h
a
m
Update ElectricFie
l
d mod
u
le
commit
|
commitdiff
|
tree
2019-03-12
Mark Abraham
Fix memory
l
e
ak
commit
|
commitdiff
|
tree
2019-03-07
Mark Abra
h
am
Eli
m
inate mdlib
/
m
d
run
.
h
commit
|
commitdiff
|
tree
2019-03-07
Mar
k
Ab
r
a
ham
Remove ineffecti
v
e
code for
w
riting more TER fields
.
.
.
commit
|
commitdiff
|
tree
2019-03-07
Mark Abraham
Ne
w
t
ests
f
or pdb2gmx
a
n
d ed
i
t
c
onf
commit
|
commitdiff
|
tree
2019-03-06
Mark Abra
h
am
Clea
n
u
p use of lo
o
p
indices
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Revert "Eliminate mdl
i
b/mdrun
.
h"
commit
|
commitdiff
|
tree
2019-03-06
Mark Abraham
Elim
i
nate m
d
lib/mdrun
.
h
commit
|
commitdiff
|
tree
2019-03-06
M
ark Abrah
a
m
Min
o
r
moderniz
a
tion
i
n
gmx_dump
commit
|
commitdiff
|
tree
2019-03-05
Mark Abraham
Make pdb2gmx tests run
in Jenkins
commit
|
commitdiff
|
tree
2019-03-02
Ma
r
k Ab
r
aham
Merge bra
n
ch
r
elease-
2
019
commit
|
commitdiff
|
tree
2019-03-02
Mark
A
bra
h
am
Remove
defunct m
d
r
u
n options
commit
|
commitdiff
|
tree
2019-02-27
M
a
rk Abraham
Keep niche
C
M
a
k
e
va
r
iables as advanced
commit
|
commitdiff
|
tree
2019-02-27
Mark
A
braham
R
emove
m
in
o
r broken f
u
nctio
n
ality in gmx bar
commit
|
commitdiff
|
tree
2019-02-26
Mark A
b
raham
Add
new lin
e
to trjconv notice to users
commit
|
commitdiff
|
tree
2019-02-25
M
a
rk
A
braham
Move code out of
s
im_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
De-du
p
licate gmx_tmpnam
a
nd gmx_fopen
_
tempo
r
ary
commit
|
commitdiff
|
tree
2019-02-15
Ma
r
k Abraham
Im
p
r
o
ved diagnostics wh
e
n
PME
cannot run on GPUs
commit
|
commitdiff
|
tree
2019-02-14
Mark
A
braham
Fix
u
s
e
o
f se
l
ections referr
i
n
g
to
index groups
commit
|
commitdiff
|
tree
2019-02-14
Mark Abrah
a
m
Revert
changes to
i
m
p
lementat
i
on of insert-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abr
a
ham
Imp
r
oved
elect
r
ic-field docs
commit
|
commitdiff
|
tree
2019-02-13
M
a
rk Abraham
Make
E
nergyOutpu
t
wrap
p
er clas
s
commit
|
commitdiff
|
tree
2019-02-13
Mark Abr
a
ham
R
e
duce coupling t
o
paddedvector
.
h
commit
|
commitdiff
|
tree
2019-02-12
M
a
r
k Ab
r
aham
Quiet
clang warning
commit
|
commitdiff
|
tree
2019-02-12
Mark Ab
r
aham
R
e
move gmx::Regex
commit
|
commitdiff
|
tree
2019-02-08
Mark Abraham
Fi
x
I
n
tel compiler warning
commit
|
commitdiff
|
tree
2019-02-08
Mark Abrah
a
m
Remove
copy
_
energy from ener
g
y-writing steps
commit
|
commitdiff
|
tree
2019-02-08
M
a
r
k Abraham
Refo
r
m energy
o
utpu
t
tests
commit
|
commitdiff
|
tree
2019-02-04
Mark A
b
raha
m
R
e
move SI
M
D sup
p
ort from gr
o
u
p sche
m
e
commit
|
commitdiff
|
tree
2019-01-30
Ma
r
k Abraham
Mer
g
e remote
b
ranch release-2018
into
r
e
l
e
ase-2019
commit
|
commitdiff
|
tree
2019-01-30
M
a
rk Abrah
a
m
F
i
x rel
e
ase notes issue links
commit
|
commitdiff
|
tree
2019-01-30
Mark Abraha
m
Fix release notes iss
u
e l
i
n
k
s
commit
|
commitdiff
|
tree
2019-01-28
M
a
r
k Abr
a
ha
m
S
t
op trying t
o
check
n
v
c
c
on
Wind
o
ws
commit
|
commitdiff
|
tree
2019-01-28
Mark Abraham
Bump CUDA requ
i
rement to 9
.
0
commit
|
commitdiff
|
tree
2019-01-25
Mark Abraham
Require clan
g
3
.
6
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
aham
Fix po
s
t-su
b
mit bu
i
ld
commit
|
commitdiff
|
tree
2019-01-25
M
a
r
k Abraham
Unif
y
re
g
ex
i
mple
m
entation
commit
|
commitdiff
|
tree
2019-01-25
Mark Abr
a
ham
Bump
required
g
c
c
c
omp
i
l
e
r to 5
.
1
commit
|
commitdiff
|
tree
2019-01-25
Mar
k
Abraham
Use native cmake C
+
+
1
1 suppor
t
commit
|
commitdiff
|
tree
2019-01-22
Mark Abraham
Remo
v
e
init_md and improve in
i
t_em
commit
|
commitdiff
|
tree
2019-01-21
Ma
r
k Abraham
Clean up initialize_lamb
d
as
commit
|
commitdiff
|
tree
2019-01-21
Ma
r
k Abraham
Fix trjconv -ndec
commit
|
commitdiff
|
tree
2019-01-18
Mark
A
braham
Disable
d
i
n
ternal c
l
FF
T
whe
n
using MSV
C
w
ith OpenCL
commit
|
commitdiff
|
tree
2019-01-18
Mark Abraham
Im
p
r
o
ve n
v
cc error reporting
commit
|
commitdiff
|
tree
2019-01-18
M
ark Abr
a
ha
m
Remove ctest sec
t
i
on cal
l
ed simple
commit
|
commitdiff
|
tree
2019-01-16
M
a
rk Abra
h
am
Migr
a
te t
e
st configuration off bs_ma
c
commit
|
commitdiff
|
tree
2019-01-16
Mark Ab
r
aham
Remove several
u
nnec
e
ssary
t
hin
g
s
commit
|
commitdiff
|
tree
2019-01-15
M
a
rk Abraham
Reverted standard Ex
t
ernalProjec
t
for FFTW download
commit
|
commitdiff
|
tree
2019-01-14
Mark
Abraham
Impr
o
ve portability
o
f PME on GPU
c
ode
commit
|
commitdiff
|
tree
2019-01-14
Mark Ab
r
a
ham
Remov
e
c
test section called kernel
commit
|
commitdiff
|
tree
2019-01-14
Mark Abraham
Mig
r
at
e
TPI
test
i
ng to Verlet
s
cheme
commit
|
commitdiff
|
tree
2019-01-13
Mark
A
b
rah
a
m
Improv
e
u
s
e of
gmx
p
reprocess heade
r
s
commit
|
commitdiff
|
tree
2019-01-11
M
a
rk Abraham
U
s
e enum clas
s
fo
r
grompp direc
t
ives
commit
|
commitdiff
|
tree
2019-01-11
Ma
r
k Abraham
Fix
ty
p
o in releas
e
notes
commit
|
commitdiff
|
tree
2019-01-11
M
ark Abrah
a
m
A
d
d
helper
f
u
n
c
t
ionality
for safer enumerations
commit
|
commitdiff
|
tree
2019-01-10
M
a
rk A
b
raha
m
Add more che
c
ks for
d
ivision by zero
commit
|
commitdiff
|
tree
2019-01-10
Mark A
b
raham
Add
m
ore checks
f
o
r division by
z
ero
commit
|
commitdiff
|
tree
2019-01-09
M
ark Ab
r
a
h
am
Fix eio
N
ames
commit
|
commitdiff
|
tree
2019-01-08
Mark Abraham
Fix
trjconv
-ndec
commit
|
commitdiff
|
tree
2019-01-08
Mark A
b
raham
Simplify reporting of
G
PU select
i
on
commit
|
commitdiff
|
tree
2019-01-07
M
ark
A
braham
Finish
re
m
oving group
-
scheme a
l
l-vs-all
s
uppo
r
t
commit
|
commitdiff
|
tree
2019-01-02
Mark Abrah
a
m
Mer
g
e
b
r
anch
r
elease-2019
commit
|
commitdiff
|
tree
2018-12-22
Mark Abraham
F
i
x
unuse
d
param
e
t
er warning
commit
|
commitdiff
|
tree
2018-12-10
Mark Abrah
a
m
Make
o
nly md
r
u
n report process
I
D
commit
|
commitdiff
|
tree
2018-12-09
Mark Ab
r
aham
F
i
x POWER
8
and P
O
W
E
R9 build
commit
|
commitdiff
|
tree
2018-12-03
M
ark A
b
raham
Move responsibility fo
r
PME red
u
c
t
io
n
t
o its module
commit
|
commitdiff
|
tree
2018-11-29
M
ark Abraham
Re
m
o
v
ed erronous manua
l
var
i
able ha
n
dling
commit
|
commitdiff
|
tree
2018-11-28
M
a
r
k
Abraham
Intro
d
uce GpuBonded
commit
|
commitdiff
|
tree
2018-11-26
Mark Abraham
Clea
n
up in
i
t
ial log output
commit
|
commitdiff
|
tree
2018-11-22
M
ark Abraham
Introd
u
ce PpForc
e
Workloa
d
commit
|
commitdiff
|
tree
2018-11-22
M
ark Abraham
Merge "
M
erg
e
branch 're
l
ease-201
9
'"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abra
h
a
m
Partial revert of "Fix inefficien
t
shell minimization"
commit
|
commitdiff
|
tree
2018-11-20
Mark Abr
a
h
a
m
M
e
r
g
e "M
e
rge release-2019 into mas
t
er"
commit
|
commitdiff
|
tree
2018-11-19
Mark Abraham
Fi
x
inefficient
shell minimiz
a
tion
commit
|
commitdiff
|
tree
2018-11-15
Mark
A
b
r
aham
F
i
x checkpoint re
s
tar
t
of tpr with infinit
e
step cou
n
t
commit
|
commitdiff
|
tree
2018-11-15
Mark Abraham
Relax arbitra
r
y tolerance
o
n reru
n
test
commit
|
commitdiff
|
tree
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