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Precision fix for rescbt code.
2019-02-15
Paul Bauer
Fix memory leaks
i
n editconf
commit
|
commitdiff
|
tree
2019-02-15
Paul B
a
uer
Fi
x
memory
i
ssues in
pr
e
proces
s
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
R
e
facto
r
vsite topolo
g
y
commit
|
commitdiff
|
tree
2019-02-13
Paul Ba
u
er
Refac
t
or rtp
r
en
a
ming
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
R
e
factor
spec
i
al bon
d
s
commit
|
commitdiff
|
tree
2019-02-12
Paul
B
auer
Re
f
actor t_rbonded and t_rbon
d
e
ds
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refa
c
tor t_rest
p
commit
|
commitdiff
|
tree
2019-02-11
Paul Bauer
Refactor t_hack to M
o
lecul
e
Patches
commit
|
commitdiff
|
tree
2019-02-11
Paul Bau
e
r
Fix bug
i
n
residue ty
p
e r
e
ading
commit
|
commitdiff
|
tree
2019-02-09
Paul Bauer
Chang
e
nightly matrix label
t
o not use hwloc
commit
|
commitdiff
|
tree
2019-02-06
Paul Bauer
Refactor
t_hackbl
o
ck
commit
|
commitdiff
|
tree
2019-02-04
Paul
B
auer
Fix segmentati
o
n fault in mini
m
ize
commit
|
commitdiff
|
tree
2019-01-24
Pau
l
B
au
e
r
Ch
a
ng
e
gcov to run
o
n
bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Paul
Bauer
Fix bug i
n
trod
u
ced in 9c2eb
0
3b
commit
|
commitdiff
|
tree
2019-01-23
P
aul Bauer
Introduce stri
n
g comparison
f
u
n
c
tion
commit
|
commitdiff
|
tree
2019-01-23
P
a
u
l
B
au
e
r
Move QMMM cha
r
g
e
setting to grompp
commit
|
commitdiff
|
tree
2019-01-22
Paul
B
auer
Pr
e
pare for 2018
.
6
commit
|
commitdiff
|
tree
2019-01-22
P
aul Ba
u
e
r
Version 201
8
.
5
commit
|
commitdiff
|
tree
2019-01-21
P
a
u
l
Bauer
Ref
a
ctor
Re
s
idueTypes
commit
|
commitdiff
|
tree
2019-01-18
P
a
ul
Bauer
Change one gmx_mtop_t atom loop to C++
commit
|
commitdiff
|
tree
2019-01-17
Paul Baue
r
C
h
ange Resi
d
ueTypes to class
commit
|
commitdiff
|
tree
2019-01-16
Pau
l
Bauer
F
i
x
memory
leak in solvate
commit
|
commitdiff
|
tree
2019-01-15
Paul
Bauer
R
emove raw po
i
nte
r
s in index ha
n
dling
commit
|
commitdiff
|
tree
2019-01-14
P
a
u
l Bauer
Refactor A
t
omProperties
into C++
commit
|
commitdiff
|
tree
2019-01-11
Paul
Ba
u
er
Make Atom
P
ro
p
er
t
ie
s
class with
Impl
commit
|
commitdiff
|
tree
2019-01-10
Pa
u
l
Bauer
Fi
x
str
i
ng handli
n
g in vmd
i
o
commit
|
commitdiff
|
tree
2019-01-10
Paul Bauer
Add mtop c
o
mparison function
commit
|
commitdiff
|
tree
2019-01-09
Paul
Bau
e
r
Fix
uncrustify complaining abou
t
fil
e
s
commit
|
commitdiff
|
tree
2019-01-07
Paul
B
aue
r
Reuse Sphi
n
x environm
e
nt again
commit
|
commitdiff
|
tree
2019-01-07
Paul Bauer
Remove
D
OI e
n
tries when not on
releas
e
patch
commit
|
commitdiff
|
tree
2019-01-04
Pa
u
l Ba
u
e
r
Chan
g
e
g
mx
_
l
o
caltop_t to C++
commit
|
commitdiff
|
tree
2018-12-31
P
aul
B
auer
Prepare for 201
9
.
1
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
GROMACS
2
019 release
commit
|
commitdiff
|
tree
2018-12-31
Paul Bauer
Merge b
r
anch
r
elease-2
0
18 into release-2019
commit
|
commitdiff
|
tree
2018-12-27
Pau
l
B
a
uer
Doc
u
ment O
p
enCL timer issue
.
commit
|
commitdiff
|
tree
2018-12-22
Paul
Bauer
Fix mdrun -nb GP
U
on non-gpu builds
commit
|
commitdiff
|
tree
2018-12-19
Paul Ba
u
er
M
e
rge "Merge release-2019
b
ranch into mas
t
e
r
"
commit
|
commitdiff
|
tree
2018-12-17
Pa
u
l
B
aue
r
A
d
d
matrix entry to test
e
xternal FFTW b
u
ild
commit
|
commitdiff
|
tree
2018-12-17
Pau
l
Bauer
Fix F
F
TW build
commit
|
commitdiff
|
tree
2018-12-17
Paul B
a
uer
Co
p
y parallelisation
i
nfo fr
o
m
o
ld webpage
commit
|
commitdiff
|
tree
2018-12-17
P
a
u
l Bauer
Merge branch re
l
ease-2018
i
nt
o
rele
a
se-2019
commit
|
commitdiff
|
tree
2018-12-14
P
a
ul Bauer
GROMA
C
S
2019
Release c
a
n
didate
commit
|
commitdiff
|
tree
2018-12-11
P
a
ul Bauer
Pr
o
p
erl
y
c
h
eck for MSV
C
in build script
commit
|
commitdiff
|
tree
2018-12-10
P
a
u
l
Baue
r
U
se
more const
r
efere
n
c
es in t
o
p
o
logy cod
e
commit
|
commitdiff
|
tree
2018-12-10
Paul
B
auer
Di
s
ab
l
e gmxa
p
i
by default
commit
|
commitdiff
|
tree
2018-12-10
Pa
u
l Bauer
Make
r
el
e
a
se
n
ote
s
html only
commit
|
commitdiff
|
tree
2018-12-10
Paul Bauer
Ch
a
ng
e
toct
r
ee dep
t
h in PDF ma
n
ual
commit
|
commitdiff
|
tree
2018-12-03
Paul Bauer
F
ix en
e
rgy history reading
commit
|
commitdiff
|
tree
2018-11-30
Pau
l
Bauer
Recrea
t
e f
l
owchart figure
commit
|
commitdiff
|
tree
2018-11-29
P
a
ul Ba
u
er
More
f
ixes for Ima
g
eMagi
c
k test script
commit
|
commitdiff
|
tree
2018-11-29
P
a
u
l Baue
r
Fix en
e
rgy his
t
ory reading
commit
|
commitdiff
|
tree
2018-11-29
Paul
B
a
uer
Make Image
m
agick availability
more visible
commit
|
commitdiff
|
tree
2018-11-29
Paul Ba
u
er
Fix reference manual image sizes
commit
|
commitdiff
|
tree
2018-11-29
Paul Bauer
F
i
x
reference
m
a
nual doc b
u
i
ld
commit
|
commitdiff
|
tree
2018-11-28
Paul
B
a
u
er
F
i
x gcc-8 warnin
g
s
commit
|
commitdiff
|
tree
2018-11-26
Pau
l
Bauer
Fix
ne
w
li
n
e printing in
-
v outp
u
t
commit
|
commitdiff
|
tree
2018-11-22
Paul Bau
e
r
Pre
p
are for 2019 release
c
a
ndidate
commit
|
commitdiff
|
tree
2018-11-22
Paul
B
auer
GROMACS 201
9
third bet
a
r
elease
commit
|
commitdiff
|
tree
2018-11-21
Paul
B
auer
Merge bran
c
h release-2018 int
o
release-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul
Bauer
Refine Find
S
phinx
commit
|
commitdiff
|
tree
2018-11-15
Paul B
a
u
e
r
Rework G
M
XAPI tests
commit
|
commitdiff
|
tree
2018-11-13
Pau
l
Baue
r
A
dd coo
l
quote
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Update to prepare for 2018
.
5 point release
commit
|
commitdiff
|
tree
2018-11-12
Pau
l
B
a
uer
Version 2
0
18
.
4
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Give error when rerun with i
d
en
t
ical file
n
a
m
e
s
commit
|
commitdiff
|
tree
2018-11-08
Paul
Bau
e
r
Issue fatal err
o
r if checkpoint do
e
s not sui
t
th
e
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
P
aul Bauer
Ac
t
ually fi
x
gmx helix segmentation faul
t
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Mar
k
new cmake variables
a
dvanced
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Add global
dire
c
to
r
y for simulation t
e
s
t
i
nputs
commit
|
commitdiff
|
tree
2018-11-06
P
aul Bauer
Fix
w
rong b
r
anch fo
r
regressi
o
ntests
commit
|
commitdiff
|
tree
2018-11-06
Pau
l
B
auer
Pre
p
are for
be
t
a3
commit
|
commitdiff
|
tree
2018-11-06
P
aul
Bauer
GR
O
MACS
2
019 se
c
o
n
d beta
r
elease
commit
|
commitdiff
|
tree
2018-11-05
P
aul Bauer
Fix non ascii ch
a
r
a
c
t
ers in manual r
e
ferences
commit
|
commitdiff
|
tree
2018-11-05
Paul
B
a
uer
Make QM/MM code a
l
w
a
ys compile
commit
|
commitdiff
|
tree
2018-11-05
Paul Baue
r
G
ive more info
when tr
y
i
ng t
o
bui
l
d ma
n
ua
l
commit
|
commitdiff
|
tree
2018-11-05
Pau
l
B
a
uer
F
ix formatting i
s
sue
commit
|
commitdiff
|
tree
2018-11-01
Paul
Ba
u
er
Properly def
i
ne Brom
i
ne in amber
forcefields
commit
|
commitdiff
|
tree
2018-10-31
Pau
l
Bauer
Add
e
quation number
s
in
reference manual
commit
|
commitdiff
|
tree
2018-10-30
Paul Bauer
Change
Table
of c
o
ntents de
p
th
commit
|
commitdiff
|
tree
2018-10-26
Paul
Bauer
Fix link formatti
n
g
i
n
d
eveloper manu
a
l
commit
|
commitdiff
|
tree
2018-10-26
Pau
l
Bauer
Updat
e
user documentation overvie
w
commit
|
commitdiff
|
tree
2018-10-25
Pau
l
Baue
r
Chang
e
doc build with
o
ut image c
o
nv
e
rsion
commit
|
commitdiff
|
tree
2018-10-24
Pa
u
l Bauer
Update
QM gau
s
sian in
t
erf
a
ce
commit
|
commitdiff
|
tree
2018-10-24
Paul Bauer
Fix MPI w/o MPI_
I
N_P
L
ACE
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepar
e
master for
2
020
commit
|
commitdiff
|
tree
2018-10-22
P
a
ul Bauer
Prepare for beta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
GR
O
MACS
2019 f
i
rst beta rel
e
a
se
commit
|
commitdiff
|
tree
2018-10-18
Paul Bauer
Remove unused
f
ile
s
in docs/manua
l
commit
|
commitdiff
|
tree
2018-10-18
P
a
ul Bauer
F
i
x segmentation fault in gmx
helix
commit
|
commitdiff
|
tree
2018-10-11
P
a
ul B
a
uer
A
d
d
short se
c
urit
y
notice
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
Include doi
st
r
ings from zen
o
do during re
l
e
a
se
commit
|
commitdiff
|
tree
2018-10-10
Paul Bauer
W
r
ong
n
ame
f
or report-meth
o
d
s tool
commit
|
commitdiff
|
tree
2018-10-08
Paul Bauer
Workaround for IC
C
postsubmit bug
commit
|
commitdiff
|
tree
2018-10-03
Paul Bauer
Ch
a
nge acc
e
ptable
p
recis
i
on in mini
m
izer tes
t
commit
|
commitdiff
|
tree
2018-10-03
P
a
ul Baue
r
Disabl
e
GMXAPI wh
e
n
only building mdr
u
n
commit
|
commitdiff
|
tree
2018-10-02
Pa
u
l
Bau
e
r
Fix
include format
t
ing in
g
mxapi
commit
|
commitdiff
|
tree
2018-10-01
P
aul Bauer
Change get_atom
_
i
ndex to retu
r
n int
commit
|
commitdiff
|
tree
2018-09-27
Pau
l
B
au
e
r
Ad
d
mindist
outp
u
t file check
commit
|
commitdiff
|
tree
2018-09-20
P
aul Ba
u
e
r
Separate methods to create
l
ocaltop
a
nd t_topo
l
ogy
commit
|
commitdiff
|
tree
2018-09-20
Paul Bau
e
r
Always use mtop
constructor
commit
|
commitdiff
|
tree
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