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Look for the various possible names of the gromacs package.
2020-11-23
M
.
Eric
I
r
r
g
ang
Look for
t
he vari
o
us poss
i
b
le names of the
g
romacs
.
.
.
commit
|
commitdiff
|
tree
2020-11-02
M
.
Eric I
r
rga
n
g
R
e
move an
unnecessar
y
transitiv
e
d
ep
e
ndency of i
m
ported
.
.
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric Irrga
n
g
Normalize FindMP
I
hints
.
commit
|
commitdiff
|
tree
2020-10-27
M
.
Eric
Irrgang
Clarify behav
i
or of L
e
gacyMdrunOp
t
ion
s
.
commit
|
commitdiff
|
tree
2020-10-26
M
.
Eric Irrgang
Tell
g
mxapi to look for MPI,
w
hen approp
r
iate
.
commit
|
commitdiff
|
tree
2020-10-22
M
.
Eric Irrgang
Use updat
e
d CI pipeline
r
ules for Python package tests
.
commit
|
commitdiff
|
tree
2020-10-20
M
.
Eric Irr
g
ang
Update gm
x
a
pi version
d
eta
i
l
s
.
commit
|
commitdiff
|
tree
2020-10-05
M
.
Eric Irrga
n
g
Don't overrid
e
user
provided
CMAKE_OSX
_
DEPLOYM
E
NT_TARGET
.
commit
|
commitdiff
|
tree
2020-10-02
M
.
E
r
ic
I
rrgang
Handle
g
mxa
p
i
tmpi p
a
rameter
s
better
.
commit
|
commitdiff
|
tree
2020-10-02
M
.
Eric Ir
r
gang
Let gm
x
api
i
nstall
a
tion
record t
h
e
G
R
OMACS libr
a
ry
.
.
.
commit
|
commitdiff
|
tree
2020-09-30
M
.
E
r
i
c
Irrgang
Restrict gmxapi pyt
e
st tests to `
-
nt 2`
commit
|
commitdiff
|
tree
2020-09-30
M
.
Eric Irrgang
S
p
ecify OMP
_
NUM_THR
E
ADS
for P
y
hon
C
I
scripts
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
Clari
f
icati
o
ns for Reso
u
rce
A
ssi
g
nmen
t
int
e
rface
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
ric Irrgang
S
upport Re
s
ource
A
ssignment
i
nte
r
face for tMPI libra
r
y
.
.
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric I
r
rgang
A
ll
o
w MPI-enable
d
clients to pr
o
vide
t
he lib
r
ary c
o
mm
u
nica
t
or
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irrgang
U
s
e MpiContex
t
Manager to provide MPI communicator
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
Eric Irr
g
a
ng
Relocate
M
p
iContextManager
.
commit
|
commitdiff
|
tree
2020-09-29
M
.
E
ric
I
rrgang
Interfa
c
e u
p
d
a
tes
a
l
lowing client to provide
M
P
I commu
n
i
c
a
tor
.
commit
|
commitdiff
|
tree
2020-09-18
M
.
Eric Irr
g
ang
Improv
e
namin
g
and docs
.
commit
|
commitdiff
|
tree
2020-09-18
M
.
Er
i
c Irrgang
Do
c
umen
t
a
Md
r
u
n
ner::Builder
I
mpl
e
m
e
ntation
m
ember
.
commit
|
commitdiff
|
tree
2020-09-15
M
.
E
ric Irrgang
R
e
move
o
u
tdated
workaround
.
commit
|
commitdiff
|
tree
2020-09-14
M
.
Eric Irrgang
Re
f
ine the CMakeList
s
.
txt for MPI
g
mxa
p
i tests
.
commit
|
commitdiff
|
tree
2020-08-27
M
.
Eri
c
Irrgang
Clarify
t_
i
npu
t
rec all
o
ca
t
ion logic in runner
.
cpp
.
commit
|
commitdiff
|
tree
2020-08-21
M
.
Er
i
c Irrgang
Ac
c
e
p
t Python version
s
highe
r
t
h
an 3
.
8
.
commit
|
commitdiff
|
tree
2020-08-21
M
.
Eric Ir
r
gang
Remove conditional for
C
Make < 3
.
12
.
commit
|
commitdiff
|
tree
2020-08-18
M
.
Eric Irrgang
Allow mor
e
granularity f
o
r
public
i
nt
e
rfaces in bui
l
d
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrgang
Preven
t
fa
i
led commandline_ope
r
ation from
publ
i
shing
.
.
.
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrgang
Min
o
r additions to gmx
a
p
i inst
a
ll
.
rst
commit
|
commitdiff
|
tree
2020-08-03
M
.
Eric Irrgang
Use importli
b
_res
o
urces
i
n Python 3
.
6 i
m
ag
e
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Er
i
c Irrgang
Normalize d
o
ck
e
r imag
e
names
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrg
a
n
g
F
ix some mi
n
o
r
typesetting issue
s
.
commit
|
commitdiff
|
tree
2020-07-31
M
.
Eric Irrgang
Improv
e
install do
c
s
l
inks
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Move sources for
libgmxapi
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
E
ric
Irrgang
Rem
o
v
e
disab
l
ed test
f
or
supe
r
sed
e
d fea
t
ure
.
commit
|
commitdiff
|
tree
2020-07-30
M
.
Eric Irrgang
Igno
r
e
a
g
enerated
f
i
l
e
.
commit
|
commitdiff
|
tree
2020-07-15
M
.
Eric Irrgang
Beg
i
n mov
i
ng inst
a
l
led
interfa
c
e to `api
/
`
commit
|
commitdiff
|
tree
2020-07-10
M
.
E
ric Irrga
n
g
Fix lib
g
r
o
macs CMake
t
arge
t
install syntax
.
commit
|
commitdiff
|
tree
2020-06-27
M
.
Eric
Irrgang
Add missing ABI head
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Implement Sim
u
lator
B
u
i
l
d
e
r
.
add() for BoxDeformationH
a
n
d
le
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Topolog
y
Data
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use I
o
nSwapping para
m
et
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Ir
r
gang
Use CenterOfMassPulling
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrga
n
g
Use Re
p
l
i
caExchange member inste
a
d
of bui
l
d()
argument
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Use Si
m
u
latorModules paramet
e
r
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
ri
c
I
r
rgang
Use I
n
teracti
v
eMD Simulator
B
u
i
lder para
m
eter
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgan
g
Use
L
eg
a
cyInput
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
U
se ConstraintsPar
a
m
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eri
c
Irrgang
Mo
v
e Profiling p
a
rameter out of
s
imulatorbuild
e
r
.
build(
)
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
U
se
SimulatorEnv
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Implem
e
n
t
r
emaining Si
m
u
l
a
torBuilder
.
add() methods
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrga
n
g
Interface for
r
emaining Simulat
o
rBu
i
lder
.
add() meth
o
d
s
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
Eric Irrgang
Sim
u
latorBuilder
.
add
(
) for Sto
p
Handl
e
rBuilder
.
commit
|
commitdiff
|
tree
2020-06-26
M
.
E
ric
Irrgang
Im
p
lem
e
nt SimulatorB
u
il
d
er
.
bui
l
d
()
commit
|
commitdiff
|
tree
2020-06-22
M
.
Er
i
c Irrgang
Re
f
ormat p
a
irs
.
c
p
p
commit
|
commitdiff
|
tree
2020-06-22
M
.
E
r
ic Irrgan
g
Use Gr
o
macs::gmx
tar
g
et to hint gmxapi tests
.
commit
|
commitdiff
|
tree
2020-06-19
M
.
Eric Irrgang
Remove workaround
for gcc bug 58265
.
commit
|
commitdiff
|
tree
2020-06-16
M
.
E
r
i
c Irrgang
Improve pytest output handling
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
Eric Ir
r
ga
n
g
Com
p
artmentalize
j
o
b
r
ul
e
s
.
commit
|
commitdiff
|
tree
2020-06-09
M
.
E
r
i
c
I
rrgang
Improve
usage
o
f Pytho
n
logging modul
e
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrga
n
g
Remov
e
u
nus
e
d (and broken) image
f
rom Docker i
m
age
.
.
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Ir
r
gan
g
Docker image buil
d
s:
simplify do
x
ygen v
e
rs
i
o
n handling
.
commit
|
commitdiff
|
tree
2020-05-28
M
.
Eric Irrgang
D
o
cker ima
g
e builds: mov
e
doxyg
e
n hand
l
ing t
o
a separate
.
.
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Eric Irrgan
g
E
x
te
n
d MP
I
ensemble te
s
t
ing fo
r
gmxapi
.
commit
|
commitdiff
|
tree
2020-05-26
M
.
Er
i
c Irrgang
E
n
a
b
le MPI ensemble testing
f
o
r gmxapi
.
commit
|
commitdiff
|
tree
2020-05-24
M
.
E
ric Irrgang
Enable MPI en
s
emble testing for g
m
xapi
.
commit
|
commitdiff
|
tree
2020-05-21
M
.
E
r
ic I
r
rgang
Nor
m
a
l
ize gmxapi relate
d
rel
e
a
s
e
-
2020 job logic
.
commit
|
commitdiff
|
tree
2020-05-20
M
.
Eric Irrgan
g
Make
s
ure ima
g
es
h
av
e
/us
r
/
bin/python
commit
|
commitdiff
|
tree
2020-05-14
M
.
Er
i
c Irrgang
U
p
d
a
te docker
i
m
age
b
uild
s
cripts
f
o
r
maste
r
branch
.
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgang
Make sure CI script can call /bin/env python`
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrgan
g
Minor clean up to buildall
.
sh
commit
|
commitdiff
|
tree
2020-05-14
M
.
Eric Irrg
a
ng
Al
l
ow llv
m
option al
r
e
a
dy used in
b
uilda
l
l
.
sh scrip
t
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
Eric
Irrgan
g
Update header
sorting
.
commit
|
commitdiff
|
tree
2020-04-30
M
.
E
r
ic Irrga
n
g
R
e
quire C++1
7
standard an
d
STL features
.
commit
|
commitdiff
|
tree
2020-04-29
M
.
Eric Irrgang
Appl
y
more gr
a
nular C
T
est
t
ime
-
o
ut
policy
.
commit
|
commitdiff
|
tree
2020-04-25
M
.
Eric Irr
g
ang
No
t
e
C
UDA builds in job names
.
commit
|
commitdiff
|
tree
2020-04-24
M
.
Eric Irr
g
a
ng
O
n
l
y s
e
t
G
MX_PY
T
HON
_
PACKAGE=ON where needed
.
commit
|
commitdiff
|
tree
2020-04-15
M
.
Eric Irrgang
Chan
g
e def
a
ult CMake ver
s
ion to 3
.
13
.
0 for CI images
.
commit
|
commitdiff
|
tree
2020-04-14
M
.
Er
i
c
Irrgang
R
e
quire CMak
e
>
=3
.
13
.
commit
|
commitdiff
|
tree
2020-04-08
M
.
Er
i
c
Irrgang
Explicitly set UTF-8
e
ncodin
g
for gmxapi CLI interaction
.
commit
|
commitdiff
|
tree
2020-04-01
M
.
E
ric Irr
g
ang
Avo
i
d accidentally initializing
pye
n
v in CI images
.
commit
|
commitdiff
|
tree
2020-03-25
M
.
Eric Irrgang
Mock hpccm import so infrastructure docs build easily
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eri
c
Irrgang
Extract l
o
gic f
o
r when
CI jobs execut
e
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Ir
r
gang
N
o
rmali
z
e
s
o
me mo
r
e job n
a
mes
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
S
i
mp
l
if
y
a
r
chive
.
g
i
tla
b
-ci
.
y
ml
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
R
e
m
o
ve re
d
u
ndant jobs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Fix
d
uplic
a
te var
i
ables para
m
e
t
er
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Add require
d
Infras
t
ructure for
G
i
tlab merges
commit
|
commitdiff
|
tree
2020-03-23
M
.
E
r
ic
Irr
g
ang
Normalize naming fo
r
grom
a
cs
b
uild/t
e
sting j
o
bs
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Remove
some unne
c
essary indirection i
n
job d
e
finitions
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
C
o
nsolida
t
e
.
use
-
clangX
C
I
j
ob mi
x
-in
.
commit
|
commitdiff
|
tree
2020-03-23
M
.
Eric Irrgang
Con
s
olida
t
e
.
use-gccX CI job mix-in
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgang
Adopt CI j
o
b naming gu
i
de
l
i
n
es
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
E
ric Irrgan
g
Normalize G
i
t
Lab-CI
*
cache
*
par
a
met
e
r
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
r
g
ang
Merge environment suppor
t
into global
.
gitl
a
b-ci
.
y
m
l
commit
|
commitdiff
|
tree
2020-03-22
M
.
Er
i
c Irrga
n
g
Move
.
build-te
m
plate
.
yml definit
i
ons
closer to point
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Irrgan
g
Merg
e
*-test
-
t
emplate
.
yml
i
nto testing-matrix
.
gitlab
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric
I
r
rgang
M
erge
.
test-r
u
nner-template
.
yml into t
e
s
ting
-
matri
x
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric Ir
r
ga
n
g
M
e
rge
.
tes
t
-
script
-
template
.
ym
l
into
t
e
s
tin
g
-matrix
.
.
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eri
c
I
r
rgang
M
erge
.
regression
t
est-template
.
yml into
archive con
f
ig
.
commit
|
commitdiff
|
tree
2020-03-22
M
.
Eric I
r
rg
a
ng
Consolidate docume
n
tati
o
n
t
e
m
plates
.
commit
|
commitdiff
|
tree
next