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Add tests for preprocess atom types
2019-03-13
Paul Bauer
Add tests
for preprocess at
o
m types
commit
|
commitdiff
|
tree
2019-03-13
Paul Bau
e
r
R
efact
o
r t_param to Inter
a
ctionT
y
pe
commit
|
commitdiff
|
tree
2019-03-08
P
aul Bauer
Ref
a
ctor preprocessing atom types
.
commit
|
commitdiff
|
tree
2019-03-07
Ma
r
k Abraha
m
New
t
est
s
f
o
r p
d
b2gmx a
n
d editco
n
f
commit
|
commitdiff
|
tree
2019-02-27
Mark Ab
r
aham
Keep niche CM
a
ke variables as adv
a
nce
d
commit
|
commitdiff
|
tree
2019-02-25
Mark Abraham
M
o
v
e
code out of sim_util
.
cpp
commit
|
commitdiff
|
tree
2019-02-15
P
aul Bauer
Fix memo
r
y
l
e
aks in e
d
i
t
conf
commit
|
commitdiff
|
tree
2019-02-14
Mark Abraham
Fix use
of selections re
f
erring
to
inde
x
group
s
commit
|
commitdiff
|
tree
2019-02-14
M
a
rk Abraham
Revert cha
n
g
e
s
to impl
e
mentat
i
o
n
o
f
insert-molecules
.
.
.
commit
|
commitdiff
|
tree
2019-02-13
Paul Bau
e
r
R
e
fac
t
or rtp
renaming
commit
|
commitdiff
|
tree
2019-02-13
Mark Abraham
Make
E
nerg
y
Output wrap
p
er
class
commit
|
commitdiff
|
tree
2019-02-08
Ma
r
k Abr
a
ham
Remove
c
opy_energy from energy-writing steps
commit
|
commitdiff
|
tree
2019-02-07
R
o
l
an
d
Schulz
A
d
d ssize and remove st
a
tic
_
casts
commit
|
commitdiff
|
tree
2019-01-25
Mark Ab
r
a
ham
U
n
if
y
regex im
p
l
ementation
commit
|
commitdiff
|
tree
2019-01-24
Chr
i
s
ti
a
n Blau
Remove extra se
m
icolons causi
n
g
c
l
an
g
warnings
.
commit
|
commitdiff
|
tree
2019-01-18
Kevin Boyd
Add
t
e
s
ts for g
m
x mindist
commit
|
commitdiff
|
tree
2018-12-20
Da
v
id v
a
n der Spoel
Removed t_topolog
y
from gmx msd
commit
|
commitdiff
|
tree
2018-12-12
Szi
l
árd Páll
Improve DLB report/note
commit
|
commitdiff
|
tree
2018-12-10
Paul Baue
r
Use mor
e
co
n
st ref
e
rences in topology code
commit
|
commitdiff
|
tree
2018-12-06
boristim
Updates to d
o
_dssp
commit
|
commitdiff
|
tree
2018-10-03
M
ark
A
braha
m
Basic modernization
of
md5 handling
commit
|
commitdiff
|
tree
2018-08-30
C
hristian Blau
Convert essential d
y
namics C-structs to
C++
p
t1
.
commit
|
commitdiff
|
tree
2018-08-20
Ber
k
Hess
Make
gmx_
g
a2la_t a
proper clas
s
commit
|
commitdiff
|
tree
2018-08-17
Berk
H
ess
Mak
e
pull pbc
atom use LocalAtomSet
commit
|
commitdiff
|
tree
2018-08-14
Roland Schulz
Remove Bas
i
cVector
.
as_vec
commit
|
commitdiff
|
tree
2018-08-10
Kevin Boyd
Added phys
i
cal validation document t
o
the dev manu
a
l
.
commit
|
commitdiff
|
tree
2018-08-09
Christian
B
l
a
u
Remov
e
Debug Helpers
from
E
sse
n
tial Dynamics cod
e
.
commit
|
commitdiff
|
tree
2018-08-08
C
hr
i
sti
a
n Blau
Esse
n
tial dynamics func
t
i
on
s
use c
o
nst-ref for input
.
.
.
commit
|
commitdiff
|
tree
2018-08-08
Christian Blau
Sp
l
it essential dynamics eige
n
vector readi
n
g
.
commit
|
commitdiff
|
tree
2018-08-08
Christ
i
an
B
lau
Make
es
s
e
n
tia
l
dyna
m
ics
a
C++ type
.
commit
|
commitdiff
|
tree