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Use signed arithmetic in enumeration helper
2020-07-01
M
.
Eri
c
I
rrgang
Clean up simu
l
atorbui
l
d
e
r
.
h
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric
I
r
r
gan
g
Ad
d
missi
n
g
ABI head
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Implemen
t
Simu
l
atorBui
l
der
.
a
dd(
)
for
B
oxDeformationHandle
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
Use Top
o
lo
g
yData
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric I
r
r
gan
g
Use IonSwapping
p
aramet
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Er
i
c Irrgang
Use Center
O
fM
a
ssPulling
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrga
n
g
Use Repli
c
aExchange
m
ember
ins
t
ea
d
o
f
build() argumen
t
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use
Simulator
M
odules parame
t
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgan
g
Use Inte
r
ac
t
iveMD
S
i
m
ul
a
t
orBu
i
lder parameter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irr
g
ang
U
se Legacy
I
n
p
ut
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Us
e
Co
n
s
t
raintsPar
a
m
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgan
g
Move Pr
o
fili
n
g
p
a
rameter out of simu
l
atorbuil
d
er
.
b
uild()
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
U
se SimulatorE
n
v
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
Irrgang
Implement
r
e
m
a
ining Simu
l
at
o
rBuild
e
r
.
add() met
h
ods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Inter
f
ac
e
for rem
a
ini
n
g Simu
l
atorBuilder
.
add()
methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
SimulatorBuilder
.
ad
d
(
)
for StopH
a
n
d
l
erBui
l
de
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
r
rgang
Implement SimulatorB
u
ilde
r
.
b
uild()
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric
I
rr
g
ang
Re
f
o
r
m
a
t pairs
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
r
ic Irrga
n
g
Use Groma
c
s
::
g
m
x
targe
t
to hin
t
gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Re
m
o
v
e
workaround for gcc bug 58265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
Eric Irrgang
Imp
r
ove
pytest
o
utp
u
t handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
Ir
r
gang
Com
p
a
rtmentalize job rules
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Irrgang
Improve usag
e
of Pytho
n
loggi
n
g module
.
commit
|
commitdiff
|
tree
2020-05-29
M
.
E
ric Irrgang
H
a
ndl
e
arbitrary dox
y
gen ve
r
sions in Docker
image build
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Irrgang
Remo
v
e unused
(and broken) im
a
g
e f
r
om Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eri
c
Irr
g
ang
Do
c
ker imag
e
builds: simplify dox
y
gen vers
i
o
n
ha
n
dling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
Docke
r
image b
u
ilds: move doxyg
e
n handl
i
ng to a
s
eparate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
Extend
MPI ensem
b
le tes
t
ing
f
o
r gmx
a
pi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c Irr
g
ang
En
a
ble MPI ensemble testin
g
for gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
E
ric Irrgang
N
orm
a
l
i
ze
gm
x
api related
rel
e
ase
-
2020 job lo
g
ic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgang
Make su
r
e
images have /usr/bin/pyt
h
on
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Ir
r
gang
Up
d
ate docker ima
g
e build scripts for master
branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
r
r
g
ang
Make
sure CI scrip
t
can call /bin
/
env pyt
h
on`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
M
inor clean up
to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Allow
llvm option already used in buildall
.
s
h
s
cri
p
t
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric
I
rrgang
Reduce conso
l
e
l
og
o
utput from sample_rest
r
aint tests
.
commit
|
commitdiff
|
tree
2020-05-12
M
.
Eric Irrgang
Ref
i
ne
u
sage of *job:tags* param
e
ter
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
Update head
e
r
s
orting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric Irrgang
Require C++17 standard and
S
TL feat
u
res
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrgang
A
p
ply more granular
CTest time-out policy
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric I
r
rgang
Resolve static analyzer warnings from g
o
ogle tests
.
commit
|
commitdiff
|
tree
2020-04-27
M
.
Eric Irrgang
Avoid temp
o
r
ary string
s
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irrgang
Note CUDA
bu
i
lds in job
n
ames
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eri
c
I
r
r
gang
Up
d
ate
b
un
d
led p
y
b
i
nd
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irrgang
Only set GMX_
P
YTHON_PACKAGE=ON
w
here needed
.
commit
|
commitdiff
|
tree
2020-04-23
M
.
Eric Ir
r
ga
n
g
Use CMake 3
.
1
2
+ facilities for detec
t
ing Python
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
Chan
g
e default
C
Make versio
n
to 3
.
13
.
0
f
o
r CI images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irrg
a
ng
R
e
quire CMake
>=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Ir
r
gang
Fi
x
in
v
al
i
d gitlab-ci
.
ym
l
commit
|
commitdiff
|
tree
2020-04-09
M
.
Er
i
c Irrgang
Allow useful CI
t
o run in
f
orks
commit
|
commitdiff
|
tree
2020-04-08
M
.
E
r
ic
Irrgang
Explicitly
se
t
UTF-8
e
ncodi
n
g for gmxapi CLI int
e
racti
o
n
.
commit
|
commitdiff
|
tree
2020-04-07
M
.
Eric
Irrgan
g
P
r
e
p
are Python enviro
n
ment
s
for GitLab C
I
pi
p
elin
e
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric
I
rrgang
Improve g
m
xap
i
Python
pac
k
a
ge depend
e
ncy resolution
.
commit
|
commitdiff
|
tree
2020-04-03
M
.
Eric Irrgang
P
r
une chan
g
e-mana
g
ement
.
rst
a
nd
u
pdate li
n
ks
.
commit
|
commitdiff
|
tree
2020-04-02
M
.
Er
i
c Irrgang
Modernize some
P
ython
s
ubprocess calls
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
E
ric Irrgan
g
Avoid
accidentally initiali
z
i
n
g p
y
env in C
I
images
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irrgang
Pr
e
pa
r
e
P
yt
h
on environments for
GitLab CI p
i
peline
.
commit
|
commitdiff
|
tree
2020-03-31
M
.
Eric Irr
g
ang
U
pdate s
c
ripts for all o
f
the
r
e
queste
d
p
r
e
-commit
.
.
.
commit
|
commitdiff
|
tree
2020-03-30
M
.
Eric Irrgang
R
equire Python
3
.
6
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
E
ric
I
rr
g
an
g
Compartment
a
lize hp
c
c
m
build stages
.
commit
|
commitdiff
|
tree
2020-03-27
M
.
Eric Irr
g
ang
B
e fr
i
endlier w
.
r
.
t
.
linkchecke
r
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Er
i
c
Irrgang
Mock h
p
ccm import so i
n
frastr
u
cture docs b
u
ild easily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgan
g
Extract log
i
c for when CI j
o
bs exe
c
u
te
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic Irrgang
Normalize so
m
e
m
o
r
e job names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrga
n
g
Simplify
arch
i
ve
.
g
it
l
a
b-c
i
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remov
e
redundan
t
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric
Irrgang
Fix duplicate variabl
e
s p
a
ra
m
e
t
er
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Ad
d
required Infrastructure for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric Irrgang
N
o
rmalize naming for gromacs b
u
ild/testing
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove som
e
unnecessary indirection in job definit
i
ons
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
C
ons
o
lid
a
te
.
u
s
e-clangX CI job mix-
i
n
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrg
a
ng
Consolidate
.
use-gccX CI job mi
x
-
in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Adopt
C
I job naming
g
uidelines
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
No
r
malize GitLab-
C
I *cach
e
* para
m
eter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
n
g
Merg
e
environment s
u
pp
o
rt into global
.
gitlab-c
i
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rr
g
an
g
Move
.
b
u
ild-template
.
yml definiti
o
ns closer t
o
po
i
nt
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
M
e
rge *-test-te
m
plate
.
yml into
t
esting-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrgang
M
e
rge
.
test-ru
n
ner-template
.
yml
in
t
o testin
g
-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
r
ic Irrgang
Merge
.
t
e
st-script-template
.
ym
l
i
n
to te
s
ting-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
r
gang
M
erge
.
re
g
ressio
n
test-tem
p
late
.
yml into archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
C
onsoli
d
ate d
o
cument
a
t
i
on templa
t
es
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
R
e
o
rga
n
ize rele
a
se tem
p
la
t
es
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Ir
r
gang
R
e
move conf
u
s
ing and duplicated
v
ariabl
e
s ass
i
gnment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
C
onsolidate glo
b
al m
i
x-i
n
s
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
[c
i
skip] Re
m
ove i
n
direction for default tags
p
a
r
amete
r
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Ir
r
gang
[ci skip] Reorgani
z
e
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric I
r
rg
a
ng
Do
c
u
ment
CI variable and remo
v
e
unus
e
d templ
a
te
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
D
is
a
ble sp
h
inx
.
ext
.
view
c
ode
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric I
r
rgan
g
Add stub Varia
b
l
es
d
ocumentation to GitLab C
I
doc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
E
r
ic
I
rrgang
Remove
d
up
l
icated YAML
k
ey
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rrgang
Add docum
e
nt for containerization infrastruc
t
ure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rrg
a
ng
Alphabeti
z
e li
s
t for
r
eada
b
ility
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
R
e
format arguments for
readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrg
a
ng
Define
a
n argparse parent p
a
r
s
er
f
o
r
c
ontaine
r
i
m
age
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrg
a
ng
Build MP
I
i
n D
o
ckerfile
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrga
n
g
Merge conf
.
py a
n
d con
f
-vars
.
py
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
Eric Irrgang
Dist
i
ngui
s
h
D
ocker
i
mag
e
s for different release requirements
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Er
i
c Irrgang
Free
u
p Dock
e
r
image tag n
a
m
e
spa
c
e
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Irrgang
Remove dupl
i
cated GitLab-
C
I
j
obs
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric
I
r
r
g
ang
R
efo
r
m
a
t
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
next