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Add replacements for pbc enumerations
2019-08-05
Paul Baue
r
A
dd repl
a
c
eme
n
t
s fo
r
pbc enume
r
ations
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add fr
e
e function
to convert
m
atrix type
commit
|
commitdiff
|
tree
2019-08-01
Pa
u
l Bauer
M
e
rge rele
a
se-2019 into mast
e
r
commit
|
commitdiff
|
tree
2019-07-30
Pa
u
l Bauer
Add
wrappe
r
for outputadapter
m
e
t
h
ods
commit
|
commitdiff
|
tree
2019-07-24
Pa
u
l
Bauer
F
ix
d
o
xygen in
c
oor
d
ianteio fi
l
es
commit
|
commitdiff
|
tree
2019-07-24
P
aul Bauer
A
dd outputadapters (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend MDLogger le
v
els
commit
|
commitdiff
|
tree
2019-07-17
Pa
u
l Bauer
Move methods o
u
t from trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fi
x
link to acpype reposit
o
ry
commit
|
commitdiff
|
tree
2019-07-09
Paul
Bauer
Fix postsubmi
t
commit
|
commitdiff
|
tree
2019-07-08
P
a
u
l Bauer
Fix iss
u
e
s found by c
l
ang-ti
d
y 7
commit
|
commitdiff
|
tree
2019-07-02
P
aul Bauer
F
i
x
bu
g
in g
m
x
xp
m
2ps
commit
|
commitdiff
|
tree
2019-06-20
Paul Bauer
Use ISeria
l
izer for
TPR
f
ile
IO
commit
|
commitdiff
|
tree
2019-06-19
P
a
u
l
Bauer
Split t
p
r h
e
ader readi
n
g readi
n
g from tpr body
commit
|
commitdiff
|
tree
2019-06-18
Paul Ba
u
er
Fix gmx dump
commit
|
commitdiff
|
tree
2019-06-18
Paul Bauer
Extend ISerializer functiona
l
ity
commit
|
commitdiff
|
tree
2019-06-14
Paul
B
auer
Prepare for 2019
.
4
commit
|
commitdiff
|
tree
2019-06-14
Pau
l
Bauer
Version 2
0
19
.
3
commit
|
commitdiff
|
tree
2019-06-14
Paul Bauer
Merge branch re
l
ease-2018 into
r
eleas
e
-2019
commit
|
commitdiff
|
tree
2019-06-12
Paul Bauer
Fix
q
s
ort not being defined on Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Fix resid
u
e and molecu
l
e
indexing in sel
e
ction
s
commit
|
commitdiff
|
tree
2019-06-11
Pau
l
Bauer
Extend infor
m
ation for gmxcpp
s
ynt
a
x e
r
ror
.
commit
|
commitdiff
|
tree
2019-06-11
Paul B
a
uer
Add check
for too many gr
i
d points in hbond
commit
|
commitdiff
|
tree
2019-05-29
P
a
ul
Bauer
Version 20
1
8
.
7
commit
|
commitdiff
|
tree
2019-05-27
P
a
ul Bauer
A
d
d more inf
o
for wrong lin
e
e
ndings
commit
|
commitdiff
|
tree
2019-05-24
P
aul Bauer
F
i
x
PQR formatting
commit
|
commitdiff
|
tree
2019-05-24
Paul Bauer
Fix membrane embedd
i
n
g
commit
|
commitdiff
|
tree
2019-05-23
Pa
u
l B
a
uer
Add check for allocat
i
ng too ma
n
y interac
t
io
n
s
commit
|
commitdiff
|
tree
2019-05-13
Pau
l
Bau
e
r
Prepa
r
e
for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-13
Pau
l
Baue
r
F
ix math formatting in reference manual
commit
|
commitdiff
|
tree
2019-05-10
Paul Bauer
Remove
m
ore m
a
n
ua
l
memory manage
m
ent
commit
|
commitdiff
|
tree
2019-05-03
Paul Baue
r
Add outputadapters (
2
/3)
commit
|
commitdiff
|
tree
2019-05-03
Paul
Bau
e
r
Replac
e
t_grps with std::vector
commit
|
commitdiff
|
tree
2019-05-02
Paul B
a
uer
Add outputadapte
r
s
(
1/3)
commit
|
commitdiff
|
tree
2019-05-02
P
aul Bauer
Add
builde
r
for TrajectoryFileWr
i
ter
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
F
ix FPE
in
d
o
_s
t
eep
commit
|
commitdiff
|
tree
2019-04-26
Paul Bauer
Add C++ c
o
ordin
a
te file wr
i
t
ing met
h
od
.
commit
|
commitdiff
|
tree
2019-04-25
Paul Bauer
Ad
d
Int
e
rface
t
o
chan
g
e coo
r
din
a
te fi
l
e info
commit
|
commitdiff
|
tree
2019-04-18
Paul B
a
u
er
Up
d
ate c
l
ang-
t
id
y
to check for dan
g
lin
g
references
commit
|
commitdiff
|
tree
2019-04-17
Paul
Bauer
En
a
ble pri
n
ting of known iss
u
es in co
m
mand
l
i
n
e
commit
|
commitdiff
|
tree
2019-04-17
Paul Ba
u
er
Cr
e
ate
gmx:
:
c
ompat::
s
tring
_
view
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Bauer
Refactor t
_
pind
e
x
commit
|
commitdiff
|
tree
2019-04-16
Pau
l
Bauer
Pr
e
pare for version 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
P
aul
Bauer
Versio
n
20
1
9
.
2
commit
|
commitdiff
|
tree
2019-04-16
Paul Bau
e
r
F
ix off-by-one error i
n
g
m
x cluster
commit
|
commitdiff
|
tree
2019-04-07
Paul Baue
r
Remove t
_
topology fr
o
m two preprocess tool
s
commit
|
commitdiff
|
tree
2019-04-04
P
aul
Bauer
Update developer gui
d
e
fo
r
chang
e
s to Gerrit
commit
|
commitdiff
|
tree
2019-04-04
Paul Baue
r
Fix segme
n
tation fa
u
lt with simu
l
ate
d
annealing
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
Fix post su
b
mit
commit
|
commitdiff
|
tree
2019-04-02
P
a
ul Bauer
Ref
a
ctor
gpp_bond_a
t
omtype
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Add std:
:
string case insensitive c
o
mpar
e
commit
|
commitdiff
|
tree
2019-04-02
P
a
ul Ba
u
er
Refactor gmx_
g
roup_t to SimulationAtomGroups
commit
|
commitdiff
|
tree
2019-04-02
Pa
u
l Bauer
Fix sim
u
lated annealing
and
a
dd test
commit
|
commitdiff
|
tree
2019-03-22
P
aul Bauer
Add simple test
s
for
sym
b
o
l
t
a
ble
commit
|
commitdiff
|
tree
2019-03-20
P
aul Bauer
Ad
d
sim
p
le
test to preprocess bond atom type
commit
|
commitdiff
|
tree
2019-03-20
Paul Bau
e
r
Add test for
s
tring compari
s
on
commit
|
commitdiff
|
tree
2019-03-19
Paul Bauer
F
i
x
case insens
i
tive string compar
i
so
n
commit
|
commitdiff
|
tree
2019-03-18
Paul Bauer
Simple tests
f
or
C
-style
s
tri
n
g comparison
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add
tests for prepr
o
cess
a
tom t
y
p
es
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
R
emov
e
c
u
stom datastructure in vsite preprocessing
commit
|
commitdiff
|
tree
2019-03-13
Paul Ba
u
er
Fix
errors
cause
d
by au
t
omatic rebase
commit
|
commitdiff
|
tree
2019-03-13
P
aul Bauer
R
e
f
a
c
t
or
t_
p
ar
a
m t
o
Interact
i
on
T
ype
commit
|
commitdiff
|
tree
2019-03-12
Paul Bauer
Fix formatting e
r
ror
i
n user guide ref
e
ren
c
e
commit
|
commitdiff
|
tree
2019-03-08
P
aul Ba
u
er
R
efactor prep
r
oc
e
ssi
n
g atom types
.
commit
|
commitdiff
|
tree
2019-03-08
Paul
Bauer
Minor refactor
i
ng in vsite_p
a
rm
commit
|
commitdiff
|
tree
2019-03-06
P
a
u
l Bauer
Add error when manual cannot b
e
built
commit
|
commitdiff
|
tree
2019-03-04
Paul Bauer
Merge
"M
e
rge branch release-2019"
commit
|
commitdiff
|
tree
2019-02-27
Pa
u
l Bauer
R
efactor t_pa
r
am
s
to InteractionTypePar
a
meter
s
commit
|
commitdiff
|
tree
2019-02-25
P
a
u
l
B
auer
Refactor ExclusionBloc
k
s
commit
|
commitdiff
|
tree
2019-02-22
Paul Bau
e
r
Add tests for
Exclu
s
ionBlocks
commit
|
commitdiff
|
tree
2019-02-21
Paul Bauer
R
e
o
rgani
z
e release notes
commit
|
commitdiff
|
tree
2019-02-21
Paul Bauer
Refa
c
tor t_m
o
l
info to
M
o
leculeIn
f
o
rmation cla
s
s
commit
|
commitdiff
|
tree
2019-02-20
Paul Baue
r
Merge "Merge branch 'release-2019' into master"
commit
|
commitdiff
|
tree
2019-02-20
Paul
Bauer
Merge
b
ranc
h
'r
e
lease-20
1
9' into mas
t
er
commit
|
commitdiff
|
tree
2019-02-20
Pau
l
Bau
e
r
V
er
s
ion
2
018
.
6
commit
|
commitdiff
|
tree
2019-02-20
P
a
ul Bauer
Fi
x
re
l
ease no
t
e
s
formatting
commit
|
commitdiff
|
tree
2019-02-19
Paul Ba
u
er
Prepare for
2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Paul Bauer
C
h
ange
i
c
c
-
18 to
no-hwloc
commit
|
commitdiff
|
tree
2019-02-15
Paul
Bau
e
r
Fix memory lea
k
s in ed
i
tconf
commit
|
commitdiff
|
tree
2019-02-15
Paul Bau
e
r
Fix m
e
m
o
ry issues in preprocess
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
auer
Refactor
vsite topology
commit
|
commitdiff
|
tree
2019-02-15
Paul
B
auer
Version 2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
Pau
l
Bauer
Fix tune_pme
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
R
efactor rtp renaming
commit
|
commitdiff
|
tree
2019-02-13
P
aul B
a
ue
r
Move sim
u
l
a
t
ed
tempering default setting
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Ref
a
ct
o
r s
p
ecial b
o
n
d
s
commit
|
commitdiff
|
tree
2019-02-12
Paul Bauer
Refactor t_rbo
n
ded a
n
d
t
_
r
bondeds
commit
|
commitdiff
|
tree
2019-02-12
Pa
u
l Bauer
R
e
fa
c
tor t_restp
commit
|
commitdiff
|
tree
2019-02-11
P
aul
B
auer
Refactor t_hack
to M
o
leculePatches
commit
|
commitdiff
|
tree
2019-02-11
Paul Bau
e
r
Fix bug
in
r
esidue
t
y
p
e
r
eading
commit
|
commitdiff
|
tree
2019-02-09
P
a
ul B
a
u
er
C
h
ange nightly matrix la
b
el to not
use
h
wloc
commit
|
commitdiff
|
tree
2019-02-06
Paul Bauer
R
efact
o
r t_hackblock
commit
|
commitdiff
|
tree
2019-02-04
Paul Bauer
Fix se
g
menta
t
ion fa
u
lt in minimize
commit
|
commitdiff
|
tree
2019-01-24
P
aul Bauer
Change gcov t
o
r
un on bs-mic
commit
|
commitdiff
|
tree
2019-01-24
Paul Bauer
Chang
e
gco
v
t
o run on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
F
i
x
bug introduced in
9
c2eb03b
commit
|
commitdiff
|
tree
2019-01-23
Pa
u
l
B
auer
C
h
ange gcov to
r
un on bs-mic
commit
|
commitdiff
|
tree
2019-01-23
Paul Bauer
Int
r
oduce string comparison fun
c
t
ion
commit
|
commitdiff
|
tree
2019-01-23
Pau
l
B
auer
Move QMM
M
char
g
e se
t
ting to grompp
commit
|
commitdiff
|
tree
2019-01-22
Paul
B
auer
Prepare
f
or 2
0
18
.
6
commit
|
commitdiff
|
tree
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