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Update Docker image build scripts.
2020-10-23
M
.
Eric Irrgang
Update Docker
image build scripts
.
commit
|
commitdiff
|
tree
2020-10-07
M
.
Er
i
c I
r
r
g
an
g
Improve gmxPythonDisc
o
very
.
cm
a
ke
commit
|
commitdiff
|
tree
2020-10-02
M
.
Er
i
c Irrgang
H
andle gmxapi tm
p
i parameters bet
t
er
.
commit
|
commitdiff
|
tree
2020-10-01
M
.
Eric
Irrgang
Use
updated
i
mage
s
for Python CI jobs
.
commit
|
commitdiff
|
tree
2020-09-30
M
.
Eric
Irrgang
Restrict gmxap
i
pyt
e
st tests to `-nt 2`
commit
|
commitdiff
|
tree
2020-09-30
M
.
Eric Ir
r
gang
Specify
OMP_NUM_THREA
D
S
f
or Pyhon CI scripts
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Ir
r
gang
Create a
n
d use S
i
mulationIn
p
u
t
module
.
commit
|
commitdiff
|
tree
2020-09-08
Pascal
Merz
R
emove
d
ependency of EnergyData on t_state
commit
|
commitdiff
|
tree
2020-09-07
M
.
Eric
I
rrgang
Replace filename-based initia
l
izat
i
on functi
o
ns
.
commit
|
commitdiff
|
tree
2020-08-27
M
.
E
r
ic Ir
r
gang
Clarify t_inputrec allocati
o
n log
i
c in runner
.
cp
p
.
commit
|
commitdiff
|
tree
2020-08-21
M
.
Eric
I
r
r
gang
Acc
e
pt Python vers
i
ons highe
r
tha
n
3
.
8
.
commit
|
commitdiff
|
tree
2020-08-06
Mark
A
braham
Up
d
ate
mini
m
um tested CUDA
t
o 11
.
0
commit
|
commitdiff
|
tree
2020-07-31
M
.
E
r
i
c Irrga
n
g
Nor
m
alize doc
k
er image n
a
me
s
.
commit
|
commitdiff
|
tree
2020-07-31
Mark Abra
h
am
Move co
d
e to prepare for
m
u
ltisim class
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Mov
e
sources
for l
i
bgmxapi
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
I
g
nore a generated file
.
commit
|
commitdiff
|
tree
2020-07-15
M
.
Eric
Irrg
a
n
g
Begin moving installed inter
f
ace to `api/`
commit
|
commitdiff
|
tree
2020-07-10
M
.
E
ric Irrgang
F
i
x lib
g
roma
c
s CMake
t
arget
instal
l
synt
a
x
.
commit
|
commitdiff
|
tree
2020-07-08
Pas
c
al Merz
Separate StatePropagatorData element
commit
|
commitdiff
|
tree
2020-07-07
Ke
v
in Boyd
Fix unsigned
integer overf
l
ow b
u
g in
spline
t
ables
commit
|
commitdiff
|
tree
2020-07-07
Pascal
M
er
z
Ann
o
tat
e
modular simulat
o
r
header
s
with exp
o
su
r
e level
commit
|
commitdiff
|
tree
2020-07-03
Pa
s
cal
Merz
S
e
parate ModularS
i
mulator and M
o
d
ula
r
SimulatorAlgorithm
commit
|
commitdiff
|
tree
2020-06-26
R
o
land S
c
hu
l
z
Chan
g
e ArrayRef
to
u
se a proper itera
t
or
commit
|
commitdiff
|
tree
2020-06-26
Paul
B
auer
Minor cleanup in gmx bar
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Remove w
o
rkaround for gcc bug 58265
.
commit
|
commitdiff
|
tree
2020-06-18
C
h
ristoph Jungh
a
ns
cmake: ex
p
ort gmx target
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric Irrgang
Im
p
rove pytest output han
d
ling
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
Eric
Irr
g
ang
H
andle arbitrar
y
doxygen
v
e
r
s
i
ons
in
D
o
ck
e
r image build
.
.
.
commit
|
commitdiff
|
tree
2020-05-29
Paul Bauer
Correct regul
a
r
exp
r
ession
for clang-ti
d
y
.
sh
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Docker image
buil
d
s
:
s
i
m
plify do
x
y
g
en version handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Docker image builds: move doxygen handl
i
ng
to a
separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
ric Irr
g
ang
Ext
e
nd MP
I
ensemble tes
t
ing for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric I
r
rgang
E
nable
MPI en
s
emble
tes
t
ing
for gm
x
a
p
i
.
commit
|
commitdiff
|
tree
2020-05-25
M
.
E
ric Irrgang
R
e
d
u
ce console log outp
u
t
from sample
_
restraint tests
.
commit
|
commitdiff
|
tree
2020-05-21
M
.
Eric
I
rrgang
Norm
a
liz
e
gmxa
p
i related relea
s
e-2020 job logic
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Eri
c
Irrgang
R
e
fin
e
u
s
age of *job:tags* parameter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
U
p
date header sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric
Irrgang
Requir
e
C+
+
17 standard
and
STL
features
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrgan
g
A
p
ply more granular CTest time-ou
t
policy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Ir
r
gang
Re
s
olve s
t
a
t
ic
a
naly
z
er warnings from google tests
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric
Irrgang
Avoid
t
emp
o
r
a
r
y strings
.
commit
|
commitdiff
|
tree
2020-04-27
M
a
rk Abraham
I
m
proved
some logic in do_for
c
e
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric
Irrga
n
g
Upd
a
te bundl
e
d pybind
.
commit
|
commitdiff
|
tree
2020-04-24
Paul Bauer
Fix parallel testin
g
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
O
n
l
y
set GMX
_
PYTHON_PA
C
KAGE=ON where n
e
eded
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
E
ric I
r
rga
n
g
Use CMake 3
.
12+ f
a
cilities
for
d
etec
t
in
g
Python
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrgang
Require CMa
k
e
>=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-13
P
aul Bauer
The ug
l
iest ha
c
k to fix rebase issues
e
v
e
r
commit
|
commitdiff
|
tree
2020-04-09
Paul
B
au
e
r
Add clan
g
-tid
y
s
cript
commit
|
commitdiff
|
tree
2020-04-09
M
.
Eric Irrg
a
ng
A
l
low
useful
C
I to run in forks
commit
|
commitdiff
|
tree
2020-04-08
Mark Abr
a
ham
Fixes for clang-tidy
-
9
commit
|
commitdiff
|
tree
2020-04-08
M
.
E
ric Irr
g
ang
Explic
i
t
l
y
s
et UTF-8 encoding
fo
r
gmxapi CLI interactio
n
.
commit
|
commitdiff
|
tree
2020-04-07
P
a
s
cal Merz
Require explicit MPI_COMM for gmx_bcast and
g
mx_barrier
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eric Irrgang
A
voi
d
accidentally initializ
i
ng pyenv
i
n
C
I
images
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eri
c
Irrgang
Mock
hpccm impo
r
t so
i
nfrastru
c
ture docs buil
d
easily
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irr
g
an
g
Re
m
ove confusin
g
and duplicated vari
a
bles assignment
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgang
Rem
o
v
e duplicated YAML
k
e
y
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrg
a
n
g
Merge conf
.
py and conf-va
r
s
.
p
y
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrg
a
n
g
Remove
duplicated GitLab-CI jobs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Ref
o
rma
t
.
gitla
b
-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric Irrgang
Res
o
lve a P
y
th
o
n
l
i
n
ting error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric
I
rrg
a
ng
Fix
brok
e
n Pytho
n
error che
c
k
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fix docstring bug
s
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Fur
t
her conso
l
i
date gmx
a
pi
.
tests
u
pport
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Update gmxapi P
y
thon pac
k
age ver
s
ion
a
n
d ver
s
ioning
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Eric Irrgang
Remove stray "to d
o
"
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
Fix e
x
ternal we
b
l
ink
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
Eric Irrgang
E
n
able Sphi
n
x todo direct
i
ve for GMX_DEVELO
P
ER_
B
U
I
L
D
.
commit
|
commitdiff
|
tree
2019-12-19
M
.
Eric Irrgang
Ad
d
i
ssue
t
ra
c
kin
g
for deprecat
i
o
ns
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric
I
r
rgang
g
m
xapi d
o
cume
n
t
atio
n
r
e
adabi
l
ity improvemen
t
s
.
commit
|
commitdiff
|
tree
2019-12-11
M
.
Eric Irrgang
gmxapi do
c
um
e
n
t
ation
forma
t
ting i
m
proveme
n
ts
.
commit
|
commitdiff
|
tree
2019-12-10
Ma
r
k Abra
h
am
S
i
m
plify gmx
a
pi
R
P
A
TH handling
commit
|
commitdiff
|
tree
2019-11-08
M
.
Eric Irrg
a
n
g
Fix
b
u
g introduced by cl
a
ng-fo
r
mat reformat
.
commit
|
commitdiff
|
tree
2019-11-05
M
.
Eric Irrgang
Update googletest locat
i
o
n
in COPYING
.
commit
|
commitdiff
|
tree
2019-11-01
M
.
E
r
ic Irrgang
F
ix documentation typo
.
commit
|
commitdiff
|
tree
2019-08-27
M
.
Eric Irrgang
R
e
m
o
ve
u
nused forwa
r
d declaration
s
.
commit
|
commitdiff
|
tree
2019-08-14
M
.
Eric Irrgang
F
i
x
logic er
r
or in
p
y
thon
_
packaging/src
/
CMak
e
Lists
.
txt
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrgan
g
Improve sa
m
ple_restrai
n
t project
inte
g
r
a
t
i
on
.
commit
|
commitdiff
|
tree
2019-08-13
M
.
Eric Irrg
a
ng
Don't install google
t
e
st
.
commit
|
commitdiff
|
tree
2019-04-09
M
.
Eric Irr
g
ang
Introduce
gmxapi oper
a
t
ion
s
and b
a
si
c
dat
a
mo
d
el
.
commit
|
commitdiff
|
tree
2019-04-08
M
.
Eric
Irrgang
R
emove s
t
ale "TODO"
.
commit
|
commitdiff
|
tree
2018-12-19
M
.
Eric Irrgang
Restrict number o
f
OpenMP threads during
testing
.
commit
|
commitdiff
|
tree
2018-11-19
J
o
e Jordan
fix unused variable warning from
gmx
a
pi c
o
m
pilation
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irr
g
ang
Convert unh
e
l
p
f
ul assertion
t
o bet
t
er documentat
i
on
.
commit
|
commitdiff
|
tree
2018-11-16
M
.
Eric Irrgan
g
Remove ex
t
raneous CMa
k
e config
.
commit
|
commitdiff
|
tree
2018-11-01
M
.
E
ric Irrgan
g
Add missing
bl
a
me for
r
e
s
traint mod
u
le fi
l
es
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric Ir
r
g
a
n
g
Re
l
ease notes for re
s
traint
module and gmxapi
.
commit
|
commitdiff
|
tree
2018-10-15
M
.
Eric
Irrgang
Ignor
e
pyenv config file
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric
I
rrgang
Add gmxapi session re
s
o
u
rces
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
E
r
ic Ir
r
gan
g
E
nable
restr
a
ints
facilities
.
commit
|
commitdiff
|
tree
2018-10-12
M
.
Eric I
r
rgan
g
Ini
t
ialize
fo
r
c
e vector in PotentialPoi
n
tData constructor
.
commit
|
commitdiff
|
tree
2018-10-11
M
.
Eric Irrgang
Add gmxapi::Workflow
.
commit
|
commitdiff
|
tree
2018-09-25
M
.
E
r
ic
Irrgang
All
o
w ex
p
licit reset of simulation stop condition
.
commit
|
commitdiff
|
tree
2018-09-10
M
.
E
ric Irrgang
Re
m
ove cons
t
from
pointers i
n
t_filenm
.
commit
|
commitdiff
|
tree
2017-08-30
M
.
Eric Irrgang
Declare an input parameter const
commit
|
commitdiff
|
tree
2017-06-29
M
.
Eric Irrga
n
g
Ma
r
k un
m
odified inpu
t
parame
t
er const
commit
|
commitdiff
|
tree
2017-04-22
M
.
E
r
ic Ir
r
ga
n
g
ignore
O
S X Finder
m
e
tadat
a
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric Irrgang
sort ignored file extensions
commit
|
commitdiff
|
tree
2017-04-22
M
.
Eric I
r
rg
a
ng
i
gn
o
re g++ precompiler h
e
ade
r
output
commit
|
commitdiff
|
tree