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Add list of unsupported functions in 2020
2019-09-13
Pa
u
l
Bauer
Add li
s
t of unsupp
o
rted functions
i
n 2020
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Remo
v
e -sub option from
t
rjconv
commit
|
commitdiff
|
tree
2019-09-11
Pau
l
Bau
e
r
Add missing gmxapi requirements
commit
|
commitdiff
|
tree
2019-09-11
P
aul Bauer
Basic toolchain
t
o facilitate GMXAPI build
commit
|
commitdiff
|
tree
2019-09-11
Paul Bauer
Disable false po
s
i
t
iv
e
warning
i
n ICC an
d
MSVC
commit
|
commitdiff
|
tree
2019-09-10
P
a
ul Bauer
Add indi
c
a
tio
n
o
n how to enable
Image
M
ag
i
ck convert
commit
|
commitdiff
|
tree
2019-09-10
Paul Bauer
F
i
x nig
h
t
l
y build
commit
|
commitdiff
|
tree
2019-09-10
Pa
u
l Bauer
A
d
d metho
d
to extrac
t
clu
s
ters from trajectory
commit
|
commitdiff
|
tree
2019-09-09
Pau
l
Bauer
Add gm
x
convert-t
r
j
commit
|
commitdiff
|
tree
2019-08-28
Paul
B
a
uer
Fix return value
commit
|
commitdiff
|
tree
2019-08-28
P
a
ul Bauer
H
a
ve
s
elections avai
l
able for mdru
n
onl
y
commit
|
commitdiff
|
tree
2019-08-28
P
aul
Bau
e
r
Change tolerance for
n
ormal
mo
d
e tests
commit
|
commitdiff
|
tree
2019-08-26
Pau
l
Bauer
Remo
v
e s
e
ction checking api level
commit
|
commitdiff
|
tree
2019-08-26
Paul Bauer
Re
m
ove
installed h
e
a
ders
f
rom CM
a
k
e
commit
|
commitdiff
|
tree
2019-08-23
Paul Bauer
R
e
moves
c
hecker for in
s
t
a
lled files
commit
|
commitdiff
|
tree
2019-08-09
P
a
u
l
Bauer
Add conv
e
r
s
i
o
n fro
m
legacy to mod
e
rn matrix
type
commit
|
commitdiff
|
tree
2019-08-05
Paul Bauer
Add
r
eplaceme
n
t
s for pbc
e
n
u
mera
t
ions
commit
|
commitdiff
|
tree
2019-08-05
Paul
B
auer
Add free
function
t
o convert matrix
type
commit
|
commitdiff
|
tree
2019-08-01
P
a
ul Bau
e
r
Merge
r
elease-20
1
9 in
t
o m
a
ster
commit
|
commitdiff
|
tree
2019-07-30
Paul Bauer
Add wrapper
f
or outputada
p
te
r
methods
commit
|
commitdiff
|
tree
2019-07-24
P
aul Bauer
F
i
x
d
oxygen in coor
d
ianteio
f
iles
commit
|
commitdiff
|
tree
2019-07-24
Paul
Bauer
Add outputadap
t
ers (3/3)
commit
|
commitdiff
|
tree
2019-07-18
Paul Bauer
Extend
MDLogger level
s
commit
|
commitdiff
|
tree
2019-07-17
Paul Bauer
Move
m
ethod
s
out from trjconv
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix
lin
k
t
o
a
c
pype repository
commit
|
commitdiff
|
tree
2019-07-09
Paul Bauer
Fix
postsubmit
commit
|
commitdiff
|
tree
2019-07-08
Paul Bau
e
r
Fix
i
ssues foun
d
by clang-ti
d
y 7
commit
|
commitdiff
|
tree
2019-07-02
Paul Bau
e
r
Fix bug in gmx xpm2ps
commit
|
commitdiff
|
tree
2019-06-20
P
a
ul Bau
e
r
Use ISeri
a
lizer for TPR f
i
le IO
commit
|
commitdiff
|
tree
2019-06-19
Paul
Ba
u
er
Split tpr header
r
eading r
e
ad
i
ng from tpr body
commit
|
commitdiff
|
tree
2019-06-18
Pau
l
B
a
u
er
F
i
x gmx dump
commit
|
commitdiff
|
tree
2019-06-18
Pa
u
l Bauer
Ex
t
end IS
e
rializer functionality
commit
|
commitdiff
|
tree
2019-06-14
Paul
B
auer
Pre
p
are fo
r
2
019
.
4
commit
|
commitdiff
|
tree
2019-06-14
P
a
u
l Bauer
Version 2019
.
3
commit
|
commitdiff
|
tree
2019-06-14
P
aul Bau
e
r
Merge branch
r
el
e
ase-20
1
8
int
o
rele
a
se-20
1
9
commit
|
commitdiff
|
tree
2019-06-12
P
a
ul Bauer
Fix q
s
ort not
b
eing
defined on Apple Clang
commit
|
commitdiff
|
tree
2019-06-11
P
a
u
l Ba
u
er
Fix residue
and molecule index
i
ng in sele
c
tions
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Ex
t
end information for gmxcpp syntax error
.
commit
|
commitdiff
|
tree
2019-06-11
Paul Bauer
Add check for too
m
an
y
grid points
in hb
o
nd
commit
|
commitdiff
|
tree
2019-05-29
Paul Bauer
Ver
s
ion 2018
.
7
commit
|
commitdiff
|
tree
2019-05-27
P
au
l
Bauer
Add more inf
o
for w
r
ong lin
e
e
n
di
n
gs
commit
|
commitdiff
|
tree
2019-05-24
Paul Baue
r
Fix
P
QR
fo
r
matting
commit
|
commitdiff
|
tree
2019-05-24
P
aul Baue
r
Fix m
e
mbrane embed
d
in
g
commit
|
commitdiff
|
tree
2019-05-23
Paul Bauer
Add check for
a
l
locati
n
g too many interactions
commit
|
commitdiff
|
tree
2019-05-13
P
aul Bauer
Prepare for 2018
.
7
commit
|
commitdiff
|
tree
2019-05-13
P
a
u
l
Bauer
F
i
x m
a
th form
a
ttin
g
in reference
manual
commit
|
commitdiff
|
tree
2019-05-10
P
a
ul Bauer
R
em
o
ve more manual memory management
commit
|
commitdiff
|
tree
2019-05-03
Paul Baue
r
Add outputadapters (2/3)
commit
|
commitdiff
|
tree
2019-05-03
Paul Baue
r
Replace t
_
grps with std
:
:ve
c
tor
commit
|
commitdiff
|
tree
2019-05-02
Paul B
a
uer
Add outputadapters (1/3)
commit
|
commitdiff
|
tree
2019-05-02
Pa
u
l
Ba
u
e
r
Add builder for TrajectoryFileWriter
commit
|
commitdiff
|
tree
2019-05-02
Paul Bauer
Fix FPE in do_s
t
eep
commit
|
commitdiff
|
tree
2019-04-26
P
a
u
l Bauer
Add C++ co
o
rdinate file writing
meth
o
d
.
commit
|
commitdiff
|
tree
2019-04-25
Paul Bauer
Add Interf
a
ce to change coordina
t
e file
i
nfo
commit
|
commitdiff
|
tree
2019-04-18
Paul Bauer
Update clang-ti
d
y to check
for dangling referenc
e
s
commit
|
commitdiff
|
tree
2019-04-17
Pau
l
Bau
e
r
Enable printin
g
of
known issues in com
m
and
l
ine
commit
|
commitdiff
|
tree
2019-04-17
Paul Bauer
C
r
eat
e
gmx::comp
a
t::s
t
ring
_
view
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Refactor t_pinde
x
commit
|
commitdiff
|
tree
2019-04-16
Paul Bauer
Prepare fo
r
version 2019
.
3
commit
|
commitdiff
|
tree
2019-04-16
P
au
l
Bauer
Version 2019
.
2
commit
|
commitdiff
|
tree
2019-04-16
Pa
u
l Bauer
Fix of
f
-
by-o
n
e e
r
ro
r
in gm
x
cluster
commit
|
commitdiff
|
tree
2019-04-07
Paul B
a
uer
Remove
t_topology
f
r
o
m tw
o
preproc
e
s
s
tools
commit
|
commitdiff
|
tree
2019-04-04
Paul Bauer
Upda
t
e developer guide for changes to
G
errit
commit
|
commitdiff
|
tree
2019-04-04
Paul
B
au
e
r
Fix segment
a
tion fault with simulated anneali
n
g
commit
|
commitdiff
|
tree
2019-04-03
Paul Bauer
Fix
pos
t
submit
commit
|
commitdiff
|
tree
2019-04-02
Pau
l
Bauer
Re
f
actor gpp_bond_
a
tomtype
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Add std::string
c
ase in
s
e
n
sitive com
p
are
commit
|
commitdiff
|
tree
2019-04-02
Paul Bauer
Re
f
act
o
r gmx_
g
roup_t
t
o Si
m
u
lationAtomGrou
p
s
commit
|
commitdiff
|
tree
2019-04-02
Paul Ba
u
er
Fix sim
u
lated annealing and add
test
commit
|
commitdiff
|
tree
2019-03-22
Paul Bauer
Add simple tests
for
s
ymbol tabl
e
commit
|
commitdiff
|
tree
2019-03-20
P
a
u
l Bauer
Add
simple
test to pre
p
rocess b
o
nd atom
t
y
p
e
commit
|
commitdiff
|
tree
2019-03-20
Pau
l
Ba
u
e
r
Add test
f
o
r string compariso
n
commit
|
commitdiff
|
tree
2019-03-19
Pa
u
l Bauer
Fix case insensitive string
c
omparison
commit
|
commitdiff
|
tree
2019-03-18
Paul Bauer
Simpl
e
tests for C-style st
r
ing compari
s
on
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Add tests f
o
r
preprocess atom types
commit
|
commitdiff
|
tree
2019-03-13
Paul Bauer
Remove c
u
stom da
t
a
s
t
r
u
c
t
ure in vsite prep
r
o
cessing
commit
|
commitdiff
|
tree
2019-03-13
Paul
B
auer
F
ix error
s
cau
s
ed by automatic rebase
commit
|
commitdiff
|
tree
2019-03-13
Paul Baue
r
Refa
c
tor t_param to
I
nterac
t
ionType
commit
|
commitdiff
|
tree
2019-03-12
Paul
Bau
e
r
F
i
x formatting error in user guide r
e
f
e
rence
commit
|
commitdiff
|
tree
2019-03-08
Paul B
a
uer
Refactor
prepro
c
es
s
ing a
t
om t
y
pes
.
commit
|
commitdiff
|
tree
2019-03-08
Paul B
a
uer
M
i
nor
refactoring in vsite_parm
commit
|
commitdiff
|
tree
2019-03-06
Paul Bauer
Add error when
manu
a
l cannot
be buil
t
commit
|
commitdiff
|
tree
2019-03-04
Paul Bau
e
r
Merge "Merge branch rel
e
ase-20
1
9
"
commit
|
commitdiff
|
tree
2019-02-27
Pau
l
Baue
r
Refact
o
r t_params to
I
nteractionTypeParame
t
ers
commit
|
commitdiff
|
tree
2019-02-25
Paul Bauer
Refa
c
t
or ExclusionB
l
ocks
commit
|
commitdiff
|
tree
2019-02-22
P
a
ul
B
auer
Add tests for ExclusionBlock
s
commit
|
commitdiff
|
tree
2019-02-21
Paul B
a
uer
Reorganize r
e
lease notes
commit
|
commitdiff
|
tree
2019-02-21
P
a
ul Bau
e
r
Refactor t_mol
i
nfo t
o
Molecule
I
nform
a
tion class
commit
|
commitdiff
|
tree
2019-02-20
P
aul Bauer
Merge "Merge branch
'release-2019'
into master"
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
M
e
r
ge branc
h
're
l
ease-2019' into mas
t
er
commit
|
commitdiff
|
tree
2019-02-20
Paul Bauer
Version 2018
.
6
commit
|
commitdiff
|
tree
2019-02-20
Pau
l
B
auer
Fix release
n
otes format
t
ing
commit
|
commitdiff
|
tree
2019-02-19
Paul Ba
u
er
Pr
e
par
e
for 2019
.
2
commit
|
commitdiff
|
tree
2019-02-19
Paul Baue
r
Change icc-18 t
o
n
o-hwloc
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fix memory leaks in editconf
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Fix memory i
s
su
e
s i
n
prep
r
ocess
commit
|
commitdiff
|
tree
2019-02-15
Paul Bauer
Refactor vsite t
o
pology
commit
|
commitdiff
|
tree
2019-02-15
Paul Baue
r
V
ersio
n
2019
.
1
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
F
i
x t
u
ne_pm
e
commit
|
commitdiff
|
tree
2019-02-13
Paul Bauer
Refactor
rtp renaming
commit
|
commitdiff
|
tree
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