{bio}[system/system] Schrodinger v2022-4

[Micket]

(created using eb --new-pr)

[Micket]

Test report by @Micket
FAILED
Build succeeded for 0 out of 1 (1 easyconfigs in total)
vera-c2 - Linux Rocky Linux 8.5, x86_64, Intel Xeon Processor (Skylake), Python 3.6.8
See https://gist.github.com/063f40d001e89a59ea6c951e23bc90a0 for a full test report.

Well, GUI part of schrodinger has a bunch of OS deps on X11 and such it seems. Building from another node with this.

[Micket]

Test report by @Micket
SUCCESS
Build succeeded for 1 out of 1 (1 easyconfigs in total)
alvis-c1 - Linux Rocky Linux 8.5, x86_64, Intel Xeon Processor (Skylake), Python 3.6.8
See https://gist.github.com/8aa4f6fb47642ff6682c0caaeeef088e for a full test report.

[verdurin]

@Micket I know it's not your fault, but is there a descriptive text that doesn't read like a press release?

[Micket]

Some alternatives i managed to find

Schrödinger’s Suite is a software package that can be used for: 1) lead discovery and lead optimization in the context of drug discovery; 2) atomic-scale simulation of chemical systems; 3) modeling biologics, antibodies, and proteins; and 4) production of stunning high-performance molecular graphics for communicating structural results. The majority of these applications can be accessed via a single graphical interface called Maestro.

or maybe

Schrödinger provides a complete suite of software solutions with the latest advances in pharmaceutical research and computational chemistry. These software are all available under Maestro, Schrödinger's single common graphical user interface that provides a powerful, fully-integrated molecular visualization and analysis environment.

[jfgrimm]

Judging by this slack message, we might want to add dependence on fontconfig and X11:
https://easybuild.slack.com/archives/C34UA1HT7/p1668722121266539?thread_ts=1668722121.266539&cid=C34UA1HT7

[github-actions]

Updated software Schrodinger-2022-4.eb

Diff against Schrodinger-2022-3.eb

easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-3.eb

diff --git a/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-3.eb b/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-4.eb
index d4a530299c..f879c04a39 100644
--- a/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-3.eb
+++ b/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-4.eb
@@ -1,21 +1,19 @@
 easyblock = 'PackedBinary'
 
 name = 'Schrodinger'
-version = '2022-3'
+version = '2022-4'
 
 homepage = 'https://www.schrodinger.com/'
-description = """ Schrodinger aims to provide integrated software solutions and services
- that truly meet its customers needs. We want to empower researchers around the world to
- achieve their goals of improving human health and quality of life through advanced computational
+description = """ Schrodinger aims to provide integrated software solutions and services 
+ that truly meet its customers needs. We want to empower researchers around the world to 
+ achieve their goals of improving human health and quality of life through advanced computational 
  techniques that transform the way chemists design compounds and materials. """
 
 toolchain = SYSTEM
 
+download_instructions = 'Manual download from schrodinger.com'
 sources = ['%(name)s_Suites_%(version)s_Linux-x86_64.tar']
-checksums = ['e607b6b2e1671030a66e7d2ab0fbe22ca5e8414794aaf50a7230c1db4417b762']
-
-download_instructions = f"""{name} requires manual download from {homepage}
-Required downloads: {' '.join(sources)}"""
+checksums = ['16c7196b21e5a3db60b1dec1c67ef606f46806c605ea85357fd253c764c435b1']
 
 install_cmd = 'cd %(builddir)s/%(name)s_Suites_%(version)s_Linux-x86_64 && '
 install_cmd += './INSTALL -d . -s %(installdir)s -k /usr/tmp -t %(installdir)s/thirdparty -b *'

Diff against Schrodinger-2022-2.eb

easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-2.eb

diff --git a/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-2.eb b/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-4.eb
index 64d82b22a5..f879c04a39 100644
--- a/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-2.eb
+++ b/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-4.eb
@@ -1,24 +1,25 @@
 easyblock = 'PackedBinary'
 
 name = 'Schrodinger'
-version = '2022-2'
+version = '2022-4'
 
 homepage = 'https://www.schrodinger.com/'
-description = """ Schrodinger aims to provide integrated software solutions and services
- that truly meet its customers needs. We want to empower researchers around the world to
- achieve their goals of improving human health and quality of life through advanced computational
+description = """ Schrodinger aims to provide integrated software solutions and services 
+ that truly meet its customers needs. We want to empower researchers around the world to 
+ achieve their goals of improving human health and quality of life through advanced computational 
  techniques that transform the way chemists design compounds and materials. """
 
 toolchain = SYSTEM
 
+download_instructions = 'Manual download from schrodinger.com'
 sources = ['%(name)s_Suites_%(version)s_Linux-x86_64.tar']
-checksums = ['98aafc0939fcbfdb7e2290ff3a20847fe3a6dc0c8af27a7bb3242d5f322ab52a']
-download_instructions = f"""{name} requires manual download from {homepage}
-Required downloads: {' '.join(sources)}"""
+checksums = ['16c7196b21e5a3db60b1dec1c67ef606f46806c605ea85357fd253c764c435b1']
 
 install_cmd = 'cd %(builddir)s/%(name)s_Suites_%(version)s_Linux-x86_64 && '
 install_cmd += './INSTALL -d . -s %(installdir)s -k /usr/tmp -t %(installdir)s/thirdparty -b *'
 
+# Needs libnsl.so, part of glibc on CentOS7 but a separate libnsl package on RHEL8
+
 sanity_check_paths = {
     'files': ['desmond', 'maestro'],
     'dirs': [],

Diff against Schrodinger-2022-1.eb

easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-1.eb

diff --git a/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-1.eb b/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-4.eb
index e615c6dfc6..f879c04a39 100644
--- a/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-1.eb
+++ b/easybuild/easyconfigs/s/Schrodinger/Schrodinger-2022-4.eb
@@ -1,24 +1,25 @@
 easyblock = 'PackedBinary'
 
 name = 'Schrodinger'
-version = '2022-1'
+version = '2022-4'
 
 homepage = 'https://www.schrodinger.com/'
-description = """ Schrodinger aims to provide integrated software solutions and services
- that truly meet its customers needs. We want to empower researchers around the world to
- achieve their goals of improving human health and quality of life through advanced computational
+description = """ Schrodinger aims to provide integrated software solutions and services 
+ that truly meet its customers needs. We want to empower researchers around the world to 
+ achieve their goals of improving human health and quality of life through advanced computational 
  techniques that transform the way chemists design compounds and materials. """
 
 toolchain = SYSTEM
 
+download_instructions = 'Manual download from schrodinger.com'
 sources = ['%(name)s_Suites_%(version)s_Linux-x86_64.tar']
-checksums = ['0fb9696901fc685e8400776e1c1f88f294b96a7d38528939b443840a53e474c0']
-download_instructions = f"""{name} requires manual download from {homepage}
-Required downloads: {' '.join(sources)}"""
+checksums = ['16c7196b21e5a3db60b1dec1c67ef606f46806c605ea85357fd253c764c435b1']
 
 install_cmd = 'cd %(builddir)s/%(name)s_Suites_%(version)s_Linux-x86_64 && '
 install_cmd += './INSTALL -d . -s %(installdir)s -k /usr/tmp -t %(installdir)s/thirdparty -b *'
 
+# Needs libnsl.so, part of glibc on CentOS7 but a separate libnsl package on RHEL8
+
 sanity_check_paths = {
     'files': ['desmond', 'maestro'],
     'dirs': [],

[Micket]

Too old to bother