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GROMACS 2019 third beta release
2018-11-22
Paul Bauer
GROMACS 2019 thi
r
d beta relea
s
e
commit
|
commitdiff
|
tree
2018-11-21
Paul Baue
r
Mer
g
e branch relea
s
e-2018 int
o
rel
e
as
e
-2019
commit
|
commitdiff
|
tree
2018-11-15
Paul Bauer
Refine
F
indSphin
x
commit
|
commitdiff
|
tree
2018-11-15
Paul
Ba
u
er
Rew
o
rk GMXAPI
t
est
s
commit
|
commitdiff
|
tree
2018-11-12
Paul Bauer
Update to pr
e
pare
for 20
1
8
.
5 point
re
l
ease
commit
|
commitdiff
|
tree
2018-11-12
Paul Baue
r
Ve
r
sion 20
1
8
.
4
commit
|
commitdiff
|
tree
2018-11-08
Pau
l
Bauer
Give er
r
or
whe
n
r
erun with identical fi
l
e names
commit
|
commitdiff
|
tree
2018-11-08
P
aul B
a
u
e
r
Issue fatal error if checkpoint d
o
es not suit th
e
.
tpr
commit
|
commitdiff
|
tree
2018-11-08
Paul Bauer
Ac
t
ually fix gmx helix segmentatio
n
fau
l
t
commit
|
commitdiff
|
tree
2018-11-07
Paul Bauer
Mark new
c
make var
i
ables ad
v
anced
commit
|
commitdiff
|
tree
2018-11-07
P
aul Bauer
Add g
l
obal directory
f
o
r
s
imulation te
s
t inputs
commit
|
commitdiff
|
tree
2018-11-06
Paul
Bauer
Fi
x
wrong branch
for r
e
gr
e
ssi
o
ntests
commit
|
commitdiff
|
tree
2018-11-06
Paul Bauer
Prepa
r
e fo
r
b
e
ta3
commit
|
commitdiff
|
tree
2018-11-06
Paul
Bau
e
r
GR
O
MACS 2019 s
e
cond beta release
commit
|
commitdiff
|
tree
2018-11-05
Paul
Bauer
Fix non asc
i
i charact
e
rs
i
n manua
l
referen
c
es
commit
|
commitdiff
|
tree
2018-11-05
Paul Bauer
Make QM/MM
co
d
e alway
s
compile
commit
|
commitdiff
|
tree
2018-11-05
Paul Ba
u
er
Gi
v
e mo
r
e info
when t
r
ying
to build manual
commit
|
commitdiff
|
tree
2018-11-05
Paul Bau
e
r
Fix f
o
rmatting issue
commit
|
commitdiff
|
tree
2018-11-01
Paul
B
auer
Prop
e
rly define Bromine in amber forcefie
l
d
s
commit
|
commitdiff
|
tree
2018-10-31
Paul
Bauer
A
dd e
q
uation num
b
ers in reference manual
commit
|
commitdiff
|
tree
2018-10-30
Paul
B
auer
Ch
a
n
g
e Table of c
o
n
t
ent
s
depth
commit
|
commitdiff
|
tree
2018-10-26
Paul Ba
u
er
Fix
link f
o
rmattin
g
in developer manual
commit
|
commitdiff
|
tree
2018-10-26
Paul Bauer
Update user documentation
o
vervi
e
w
commit
|
commitdiff
|
tree
2018-10-25
Paul Ba
u
e
r
Change d
o
c build
w
ithout image
c
onversion
commit
|
commitdiff
|
tree
2018-10-24
Paul B
a
ue
r
U
pdate QM
gauss
i
an interface
commit
|
commitdiff
|
tree
2018-10-24
P
a
ul Bauer
Fix
M
PI w/o M
P
I
_I
N
_PLA
C
E
commit
|
commitdiff
|
tree
2018-10-22
Paul Bauer
Prepare for beta 2
commit
|
commitdiff
|
tree
2018-10-22
Paul Bau
e
r
GROMACS 2019 f
i
rst beta rel
e
ase
commit
|
commitdiff
|
tree
2018-10-18
Paul
B
auer
Re
m
ove u
n
used files
i
n docs/man
u
al
commit
|
commitdiff
|
tree
2018-10-18
Paul
B
aue
r
Fix segmentatio
n
fa
u
lt in
g
mx he
l
ix
commit
|
commitdiff
|
tree
2018-10-11
Paul Bauer
Add short security n
o
tice
commit
|
commitdiff
|
tree
2018-10-10
Paul B
a
uer
Include doi strings
f
rom zenodo during release
commit
|
commitdiff
|
tree
2018-10-10
Paul Baue
r
Wrong name
for report-m
e
t
hods tool
commit
|
commitdiff
|
tree
2018-10-08
P
a
ul Baue
r
Workarou
n
d f
o
r I
C
C
postsubmit bug
commit
|
commitdiff
|
tree
2018-10-03
Paul
B
auer
Change a
c
cep
t
ab
l
e pr
e
cision in minim
i
zer tes
t
commit
|
commitdiff
|
tree
2018-10-03
Pa
u
l Bauer
Disa
b
le GMXAPI when only buildin
g
m
drun
commit
|
commitdiff
|
tree
2018-10-02
Pa
u
l Bau
e
r
Fix i
n
clude
formatting in gmxa
p
i
commit
|
commitdiff
|
tree
2018-10-01
P
a
u
l
B
a
uer
C
hange g
e
t_atom_index to return int
commit
|
commitdiff
|
tree
2018-09-27
Pau
l
Bauer
Add mindist output fil
e
check
commit
|
commitdiff
|
tree
2018-09-20
Paul
Bauer
Sepa
r
ate meth
o
ds to cre
a
te localtop and t_t
o
pol
o
gy
commit
|
commitdiff
|
tree
2018-09-20
Pa
u
l Bauer
Always use mtop constructo
r
commit
|
commitdiff
|
tree
2018-09-17
Paul Bauer
Proper
l
y initialize
idef
in topol
o
g
ies
commit
|
commitdiff
|
tree
2018-09-14
Pa
u
l Bauer
Remov
e
L
aT
e
X f
i
le writing
from gmx
c
h
e
c
k
commit
|
commitdiff
|
tree
2018-09-14
Paul B
a
uer
Introdu
c
e gm
x
re
p
ort-
m
ethods
commit
|
commitdiff
|
tree
2018-09-09
Paul Bauer
Remov
e
ma
c
r
o for gr
o
u
p
type in topology
commit
|
commitdiff
|
tree
2018-09-05
Paul Bauer
Ch
a
n
g
es to documentation b
u
ild script
commit
|
commitdiff
|
tree
2018-09-05
Paul
Bauer
I
m
pr
o
ve stability of parallel docume
n
ta
t
i
o
n build
commit
|
commitdiff
|
tree
2018-09-03
Paul Bauer
F
i
x error in d
o
cumentati
o
n
build
commit
|
commitdiff
|
tree
2018-09-03
Pau
l
B
a
uer
Allow documentation to build
i
n
p
arallel
commit
|
commitdiff
|
tree
2018-08-30
P
aul Baue
r
Mor
e
fix
e
s
f
rom cla
n
g-ti
d
y-7
commit
|
commitdiff
|
tree
2018-08-28
Pau
l
Bau
e
r
Fix documentation build
w
ithout
i
m
agemagick
commit
|
commitdiff
|
tree
2018-08-27
Paul Bauer
T
ransfer info
r
mation f
r
om old how-to secti
o
n
commit
|
commitdiff
|
tree
2018-08-23
Pau
l
Bauer
Upda
t
e to prepare fo
r
2018
.
4 point relea
s
e
commit
|
commitdiff
|
tree
2018-08-23
Pa
u
l Bauer
Version 2018
.
3
commit
|
commitdiff
|
tree
2018-08-22
P
a
ul Bauer
Fix tr
j
con
v
w
h
en
running without a structure
f
il
e
commit
|
commitdiff
|
tree
2018-08-14
Paul Bau
e
r
Upda
t
e
d
links in user gui
d
e
commit
|
commitdiff
|
tree
2018-08-07
Pau
l
Bau
e
r
Remove duplicate entry
f
or Doxygen
from
d
ev m
a
nual
commit
|
commitdiff
|
tree
2018-08-01
Paul Bauer
Fi
x
-s
k
ip option for gmx
r
ms
commit
|
commitdiff
|
tree
2018-07-30
Paul Bauer
Fix bfacto
r
outp
u
t
commit
|
commitdiff
|
tree
2018-07-24
Paul B
a
uer
Change manual
s
e
c
tio
n
on restarts w/o check
p
oint
commit
|
commitdiff
|
tree
2018-06-08
P
aul Bau
e
r
Fix g
m
x sol
v
a
t
e with multiple solven
t
molecule types
commit
|
commitdiff
|
tree
2018-06-07
Paul B
a
uer
Change
use of t_inpfile t
o
std:
:
vector
commit
|
commitdiff
|
tree
2018-06-07
Paul Ba
u
er
R
e
move macros in input file reading
commit
|
commitdiff
|
tree
2018-06-06
Paul Bauer
Fix PQR fi
l
e
output
commit
|
commitdiff
|
tree
2018-05-30
Paul Bauer
Disallow
use
o
f empty box informat
i
o
n in solvent files
commit
|
commitdiff
|
tree
2018-05-04
Paul Bau
e
r
Fix md -cpi
-
noappend
commit
|
commitdiff
|
tree
2018-04-27
Paul Bauer
F
i
x
f
ile reading
i
n
gm
x
sans
commit
|
commitdiff
|
tree
2018-04-26
Paul Bau
e
r
Reorganize files for referenc
e
m
a
nual
commit
|
commitdiff
|
tree
2018-04-26
Paul Bauer
Split u
p
a
nalysis chapter
in r
e
ferenc
e
manual
commit
|
commitdiff
|
tree
2018-04-26
Paul
Bauer
Spli
t
up s
p
ec
i
al to
p
i
cs s
e
ction
i
n manual
commit
|
commitdiff
|
tree
2018-04-26
Pau
l
Bauer
Split up topology secti
o
n in m
a
nual
commit
|
commitdiff
|
tree
2018-04-26
P
aul Bauer
Split up algor
i
thms manual pag
e
commit
|
commitdiff
|
tree
2018-04-25
Paul Bauer
Add page breaks in reference manual
commit
|
commitdiff
|
tree
2018-04-25
Pau
l
Bauer
Split up Int
e
r
action func
t
ions manual page
commit
|
commitdiff
|
tree
2018-04-25
Pau
l
B
a
uer
C
h
a
nge image conversion to onl
y
be build once
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
Convert manual
f
rom LaTeX to Markup
commit
|
commitdiff
|
tree
2018-04-21
Pa
u
l B
a
uer
Second cha
n
ge trackin
g
commit
commit
|
commitdiff
|
tree
2018-04-21
Paul Bauer
I
ntermedia
t
e commit to track changes to manual
commit
|
commitdiff
|
tree
2018-04-18
Paul Ba
u
er
Remove
o
b
solete variable prec
gro fi
l
e ou
t
put
commit
|
commitdiff
|
tree
2018-04-17
Paul Bauer
Fi
x
legacy topology memory error
commit
|
commitdiff
|
tree
2018-03-29
Paul Bauer
Fix cmake Sphinx detect
i
on for
versions
>
1
.
6
.
4
commit
|
commitdiff
|
tree
2018-03-16
Paul
Bauer
Only f
r
ee topology when al
l
oc
a
t
e
d
commit
|
commitdiff
|
tree
2018-02-26
Paul Bauer
Change TNG file o
p
en
i
ng
commit
|
commitdiff
|
tree
2018-02-01
Paul Bauer
Add inform
a
ti
o
n fo
r
n2t fi
l
e format
commit
|
commitdiff
|
tree
2018-01-18
P
a
ul Bauer
Ad
d
c
o
n
t
ri
b
u
t
io
n
information
to webp
a
g
e
commit
|
commitdiff
|
tree
2018-01-04
Paul Baue
r
Fix
gm
x
ms
d
when u
s
ing COM rem
o
val
a
nd molecules
commit
|
commitdiff
|
tree
2018-01-03
Paul Bauer
Correct dihe
d
ral restraint secti
o
n in Manual
commit
|
commitdiff
|
tree
2017-12-19
Paul Bauer
Removed -skip opti
o
n from gmx
e
nergy
commit
|
commitdiff
|
tree
2017-12-14
Paul
Bauer
Remov
e
PBC
before
g
ener
a
ting TPR with group scheme
commit
|
commitdiff
|
tree
2017-12-11
Paul Bauer
Fe
w
er mes
s
age
s
when -cpi file is not pre
s
e
n
t
commit
|
commitdiff
|
tree
2017-12-11
P
aul Bauer
Disallow com
b
ination of PME-user and verlet cutoff
commit
|
commitdiff
|
tree
2017-12-08
P
aul Bauer
Add information regarding xlc compiler
commit
|
commitdiff
|
tree
2017-11-27
P
a
ul B
a
uer
Ad
d
GPU task information
t
o u
s
er
-
g
u
ide
commit
|
commitdiff
|
tree
2017-11-21
Paul Bauer
First
g
eneral
a
dditi
o
ns
t
o t
h
e document
a
tion
commit
|
commitdiff
|
tree
2017-11-01
Pa
u
l
B
auer
Small change to LaTeX man
u
al g
e
neration
commit
|
commitdiff
|
tree
2017-11-01
Paul Bauer
Fixi
n
g missing refere
n
ces in web
documentatio
n
commit
|
commitdiff
|
tree
2017-10-11
Paul Bauer
Change to modules fo
r
build of web do
c
umenta
t
ion
commit
|
commitdiff
|
tree