repo.or.cz
/
gromacs.git
/
search
commit
grep
author
committer
pickaxe
?
search:
re
summary
|
log
|
graphiclog1
|
graphiclog2
|
commit
|
commitdiff
|
tree
|
refs
|
edit
|
fork
first
·
prev
·
next
Use ConstraintsParam.
2020-06-26
M
.
E
ric Irrgang
U
se Constraint
s
Param
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
r
ic Irrg
a
ng
Move Prof
i
ling parameter out of simulatorbui
l
d
e
r
.
bu
i
ld
(
)
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric
I
rrgang
Use
Simula
t
orEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrga
n
g
Implement re
m
aining S
i
mulatorBuilder
.
add() met
h
ods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Interface
f
or remai
n
ing SimulatorBuilder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
S
i
mu
l
atorBuilde
r
.
a
dd() for St
o
pHandlerBuild
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Implement Simulat
o
rBuilder
.
build
(
)
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Ir
r
g
a
ng
Reformat pair
s
.
cpp
commit
|
commitdiff
|
tree
2020-06-22
M
.
Eric Irrgang
Use Gr
o
macs::gmx tar
g
et to hi
n
t
gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Remo
v
e workaroun
d
for gc
c
bug 58265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
E
ric
Irrgang
Improve pytest out
p
ut handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
Irrgang
Compart
m
ent
a
l
ize job rule
s
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eri
c
Irrgan
g
Improve usag
e
of Py
t
h
o
n loggi
n
g
mo
d
ule
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irr
g
a
ng
Remove u
n
used (and broken) image fro
m
Docker image
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
r
ic Ir
r
gang
Docker image
builds: simpl
i
f
y
doxygen version handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
E
ric Irr
g
ang
D
o
cke
r
image bui
l
ds: move doxygen han
d
ling to
a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Ir
r
g
a
ng
E
x
ten
d
MPI ensemble te
s
tin
g
for
g
mxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgang
En
a
ble MPI ensem
b
le
testing
for
g
mxapi
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Ir
r
gang
M
ake sure images ha
v
e
/usr/b
i
n/python
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrg
a
ng
Update docker image b
u
il
d
script
s
for master branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irrgang
Make sure CI scr
i
pt can
c
all /bin
/
env p
y
thon`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
M
inor clean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrga
n
g
Allow ll
v
m
option alread
y
used in buildall
.
sh sc
r
i
p
t
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric
Ir
r
gang
Update
h
e
ader sort
i
ng
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
E
r
i
c
Irrgang
Require C++17 standard and STL features
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrga
n
g
Apply
more granular CTest tim
e
-out polic
y
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
E
r
i
c Irrgang
Note CUDA
builds
in j
o
b nam
e
s
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
E
ric Ir
r
gan
g
Only se
t
GMX_
P
YTHON_P
A
CKAGE=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
E
r
ic Irrg
a
ng
Cha
n
ge de
f
au
l
t CMake vers
i
on to 3
.
13
.
0 for CI image
s
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Eric Irr
g
ang
R
e
quire CMake >=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-08
M
.
Eric Irrg
a
ng
Explici
t
ly set UTF-8
encoding for gmx
a
pi CLI
i
nteraction
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
Eri
c
Irrgang
A
void a
c
cidentally initializing pyenv in CI imag
e
s
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
E
r
ic Irrgang
Mock hpccm import so inf
r
astru
c
t
u
re docs buil
d
easily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
ric
I
r
rgang
Extrac
t
logic for when CI
j
obs e
x
ecute
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
N
ormalize some more job
names
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric I
r
rgang
Simp
l
i
f
y archive
.
gitlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove redun
d
an
t
jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
Fi
x
duplicate v
a
riables parameter
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Ad
d
r
equired In
f
ras
t
ructure for Gitlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irr
g
a
ng
Normalize
naming for
g
romacs build
/
testing
j
obs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove so
m
e unnecessary indire
c
ti
o
n
in
j
ob
d
efinitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgan
g
C
onsolidate
.
use-clangX CI job mix-
i
n
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Cons
o
lidate
.
use-gc
c
X CI jo
b
mix-i
n
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrga
n
g
Adop
t
CI job nam
i
ng gu
i
d
elin
e
s
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
rrgang
Normali
z
e GitLab-CI *cache* par
a
meter
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Merge envir
o
n
m
ent s
u
ppo
r
t into g
l
obal
.
g
itlab-ci
.
yml
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Ir
r
gang
Mov
e
.
build-templa
t
e
.
yml definit
i
ons
clo
s
er to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
Irrg
a
n
g
Merge *-test-template
.
yml into testing-ma
t
r
ix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Me
r
g
e
.
test-ru
n
ner-template
.
yml into test
i
ng-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrg
a
ng
Merge
.
test-scr
i
pt-template
.
y
m
l
i
nto testing-matr
i
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Me
r
ge
.
regr
e
ssiontest-template
.
yml
int
o
archive config
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
C
onsolid
a
te documentation temp
l
ates
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irr
g
ang
Reorganize release templates
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
Remove confusi
n
g and duplicated
v
ari
a
b
les assignment
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
E
r
i
c Irrgang
Consolidat
e
global mix
-
i
ns
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
[c
i
skip] Remo
v
e
indirection
for default tags p
a
rameter
.
commit
|
commitdiff
|
tree
2020-03-19
M
.
Eric Irrgang
[ci ski
p
] Reorganize
.
gitlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgang
Document CI vari
a
ble
a
n
d remove un
u
sed templat
e
.
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric Irrgan
g
Di
s
able sph
i
nx
.
ext
.
viewcode
commit
|
commitdiff
|
tree
2020-03-18
M
.
Eric
I
rrg
a
ng
Add
stub V
a
r
i
ables d
o
cumentatio
n
to
G
i
tLab C
I
d
oc
.
commit
|
commitdiff
|
tree
2020-03-17
M
.
Eric Irrgang
R
e
move
dup
l
icated YAML key
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric I
r
rgang
Add doc
u
men
t
f
or co
n
tainerization infrastructure
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Ir
r
gang
Alp
h
abetiz
e
l
i
st
f
or read
a
bility
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric I
r
rgang
Reforma
t
argument
s
for readability
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric Irrgang
Defi
n
e
a
n a
r
gparse parent pa
r
s
e
r for c
o
ntai
n
er image
.
.
.
commit
|
commitdiff
|
tree
2020-03-16
M
.
Eric
I
rr
g
an
g
Build M
P
I in Dockerf
i
le
.
commit
|
commitdiff
|
tree
2020-03-15
M
.
Eric Irrgang
Merge conf
.
py and conf-vars
.
p
y
.
commit
|
commitdiff
|
tree
2020-03-10
M
.
Eri
c
Irrgang
Distinguish Docker images for
different release requirements
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric Irrgang
Free up Docker im
a
ge tag
na
m
espa
c
e
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Ir
r
gang
Remove dupl
i
cate
d
GitLab-CI jo
b
s
.
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eri
c
Ir
r
gang
Reformat
.
g
i
tlab-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-09
M
.
Eric I
r
r
g
ang
Consolidate logic f
o
r
whether
to u
s
e Modul
a
r
Simulato
r
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
Eric
I
rrgang
Manag
e
the list o
f
image
tags in Docker buil
d
s
cript
.
commit
|
commitdiff
|
tree
2020-03-07
M
.
E
ric Irrgang
Manage the list of image tags in D
o
cker build script
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
Eric I
r
rgang
Reso
l
ve a Python linting error
.
commit
|
commitdiff
|
tree
2020-02-27
M
.
E
ric Irrgang
Fix b
r
oken Pyth
o
n error chec
k
.
commit
|
commitdiff
|
tree
2020-02-25
M
.
Eric Irrg
a
ng
Remo
v
e
cruft and resolve deprec
a
tion
warnings
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fix d
o
cstr
i
ng bugs
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgang
Fix sphinx-build option typo
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irr
g
a
ng
Let
c
ommandline_o
p
erat
i
on accept
stdin
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrgan
g
Make gmxap
i
.
vers
i
o
n
.
has_feature wa
r
ning more u
s
efu
l
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
Irrga
n
g
Use
s
ubprocess
.
run instead
o
f subprocess
.
che
c
k
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric
Irrgang
Improv
e
g
m
xapi
.
operation er
r
or handlin
g
.
commit
|
commitdiff
|
tree
2020-02-24
M
.
Eric Irrg
a
n
g
Clarif
y
a
nnotation about GitLab CI Docker
i
mages
.
commit
|
commitdiff
|
tree
2020-02-21
M
.
Eric
Irrgang
Simplify G
i
t
L
ab
C
I Doc
k
e
rfiles
.
commit
|
commitdiff
|
tree
2020-02-17
M
.
Eric Irrgang
Esta
b
lish s
t
ub
s
for documenting GitLab
c
o
n
figuration
.
commit
|
commitdiff
|
tree
2020-02-15
M
.
E
r
i
c
Irrgang
R
e
f
ormat
.
gitlab-c
i
.
yml
commit
|
commitdiff
|
tree
2020-01-09
M
.
Er
i
c Irrgang
U
s
e enum for g
m
xap
i
.
testsupport fixture opt
i
o
n
s
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
Fu
r
ther co
n
s
olidate gm
x
api
.
t
e
stsu
p
port
.
commit
|
commitdiff
|
tree
2020-01-09
M
.
Eric Irrgang
U
p
d
ate gmxapi Python pac
k
a
g
e ve
r
sion a
n
d versioning
.
.
.
commit
|
commitdiff
|
tree
2020-01-07
M
.
Eric Irrgang
Re
m
ove
s
t
ray "t
o
d
o"
.
commit
|
commitdiff
|
tree
2020-01-03
M
.
E
r
ic Irrgang
R
e
mov
e
transiti
o
nal l
i
nks for online gmxapi Python
.
.
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
E
ric Irrgang
Add
F
lake8
linting to gmx
a
p
i
t
e
s
ts
.
commit
|
commitdiff
|
tree
2020-01-02
M
.
E
r
ic Irrgang
Use
`todo` Sphinx d
i
rective more
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric
Irrgang
Add
t
racking f
o
r a documented acti
o
n
item
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric
I
r
rgang
Link some "to do"s
i
n t
h
e dev manua
l
.
commit
|
commitdiff
|
tree
2019-12-30
M
.
Eric Ir
r
gang
M
a
ke
g
m
x
api
.
testsupp
o
rt us
a
b
le
as a pytest plugin
.
commit
|
commitdiff
|
tree
2019-12-28
M
.
Eric Irrga
n
g
Reso
l
ve CMak
e
a
m
bigui
t
ies for
g
mxapi Python pac
k
age
.
.
.
commit
|
commitdiff
|
tree
2019-12-27
M
.
Eri
c
Irrgan
g
Update inter
s
phin
x
conf
i
guration
.
commit
|
commitdiff
|
tree
2019-12-26
M
.
E
ric Irrgang
Let
G
MX_DE
V
ELOP
E
R_
B
UILD
trigger a "to do" l
i
st in the
.
.
.
commit
|
commitdiff
|
tree
next