notbugAs an Amazon Associate I earn from qualifying purchases.
Want a good read? Try FreeBSD Mastery: Jails (IT Mastery Book 15)
Ukraine
NOTE: the WWW: line in pkg-descr was relocated to a WWW= line in Makefile. Each port in FreshPorts has a homepage link. Look for it right after the Description: on each port's home page.

Do I know someone who can pick up a server from 7401 E. Ben White Blvd. Austin TX?

The emphasis is on know, or recommended by someone I know. This is the original FreshPorts server, way past useful: RAID, 8GB RAM, etc. The drives need to be wiped and everything recycled.
Port details
openmolcas Quantum chemistry software package
22.06 science on this many watch lists=0 search for ports that depend on this port Find issues related to this port Report an issue related to this port View this port on Repology. pkg-fallout Version of this port present on the latest quarterly branch.
Maintainer: yuri@FreeBSD.org search for ports maintained by this maintainer
Port Added: 2022-05-24 19:59:01
Last Update: 2022-09-07 21:58:51
Commit Hash: fb16dfe
License: LGPL21
Description:
HomepagecgitgithubgitlabSVNWeb
pkg-plist: as obtained via: make generate-plist
Expand this list (221 items)
Collapse this list.
  1. /usr/local/share/licenses/openmolcas-22.06/catalog.mk
  2. /usr/local/share/licenses/openmolcas-22.06/LICENSE
  3. /usr/local/share/licenses/openmolcas-22.06/LGPL21
  4. share/openmolcas/.molcashome
  5. share/openmolcas/.molcasversion
  6. share/openmolcas/basis_library/3-21G
  7. share/openmolcas/basis_library/4-31G
  8. share/openmolcas/basis_library/5-21G
  9. share/openmolcas/basis_library/6-311Gpp
  10. share/openmolcas/basis_library/6-31G
  11. share/openmolcas/basis_library/6-31Gpp
  12. share/openmolcas/basis_library/AHLRICHS_VDZ
  13. share/openmolcas/basis_library/AHLRICHS_VTZ
  14. share/openmolcas/basis_library/AIMP.README
  15. share/openmolcas/basis_library/ANO-DK3
  16. share/openmolcas/basis_library/ANO-L
  17. share/openmolcas/basis_library/ANO-ORCA
  18. share/openmolcas/basis_library/ANO-R
  19. share/openmolcas/basis_library/ANO-RCC
  20. share/openmolcas/basis_library/ANO-RCC.README
  21. share/openmolcas/basis_library/ANO-S
  22. share/openmolcas/basis_library/ANO-XS
  23. share/openmolcas/basis_library/AUG-CC-PV5Z
  24. share/openmolcas/basis_library/AUG-CC-PV6Z
  25. share/openmolcas/basis_library/AUG-CC-PVDZ
  26. share/openmolcas/basis_library/AUG-CC-PVQZ
  27. share/openmolcas/basis_library/AUG-CC-PVTZ
  28. share/openmolcas/basis_library/AUG-PC-0
  29. share/openmolcas/basis_library/AUG-PC-1
  30. share/openmolcas/basis_library/AUG-PC-2
  31. share/openmolcas/basis_library/AUG-PC-3
  32. share/openmolcas/basis_library/AUG-PC-4
  33. share/openmolcas/basis_library/CC-PV5Z
  34. share/openmolcas/basis_library/CC-PV5Z-DK
  35. share/openmolcas/basis_library/CC-PVDZ
  36. share/openmolcas/basis_library/CC-PVDZ-DK
  37. share/openmolcas/basis_library/CC-PVQZ
  38. share/openmolcas/basis_library/CC-PVQZ-DK
  39. share/openmolcas/basis_library/CC-PVTZ
  40. share/openmolcas/basis_library/CC-PVTZ-DK
  41. share/openmolcas/basis_library/CC-PWCV5Z-DK
  42. share/openmolcas/basis_library/CC-PWCVQZ-DK
  43. share/openmolcas/basis_library/CC-PWCVTZ-DK
  44. share/openmolcas/basis_library/CG-AIMP
  45. share/openmolcas/basis_library/DEF-SV-P
  46. share/openmolcas/basis_library/DEF-SVP
  47. share/openmolcas/basis_library/DEF-TZVP
  48. share/openmolcas/basis_library/DEF2-SVP
  49. share/openmolcas/basis_library/DEF2-TZVP
  50. share/openmolcas/basis_library/DEF2-TZVPP
  51. share/openmolcas/basis_library/EMB-AIMP
  52. share/openmolcas/basis_library/JGAUSS-DZP
  53. share/openmolcas/basis_library/LANL2DZ
  54. share/openmolcas/basis_library/LANL2DZ_NL
  55. share/openmolcas/basis_library/MCP-AQZP
  56. share/openmolcas/basis_library/MCP-ATZP
  57. share/openmolcas/basis_library/MCP-DZP
  58. share/openmolcas/basis_library/MCP-QZP
  59. share/openmolcas/basis_library/MCP-TZP
  60. share/openmolcas/basis_library/MUONIC
  61. share/openmolcas/basis_library/NP-AIMP
  62. share/openmolcas/basis_library/NR-AIMP
  63. share/openmolcas/basis_library/PC-0
  64. share/openmolcas/basis_library/PC-1
  65. share/openmolcas/basis_library/PC-2
  66. share/openmolcas/basis_library/PC-3
  67. share/openmolcas/basis_library/PC-4
  68. share/openmolcas/basis_library/QRPLIB
  69. share/openmolcas/basis_library/RAF-R
  70. share/openmolcas/basis_library/RYDBERG
  71. share/openmolcas/basis_library/SADLEJ_PVTZ
  72. share/openmolcas/basis_library/SARC2-QZVP-DKH2
  73. share/openmolcas/basis_library/STO-3G
  74. share/openmolcas/basis_library/STUTTGART
  75. share/openmolcas/basis_library/STUTTGART_NL
  76. share/openmolcas/basis_library/basis.tbl
  77. share/openmolcas/basis_library/basistype.tbl
  78. share/openmolcas/basis_library/c_Basis/DEF-SV-P
  79. share/openmolcas/basis_library/c_Basis/DEF-SVP
  80. share/openmolcas/basis_library/c_Basis/DEF-TZVP
  81. share/openmolcas/basis_library/c_Basis/basis.tbl
  82. share/openmolcas/basis_library/c_Basis/basistype.tbl
  83. share/openmolcas/basis_library/c_Basis/trans.tbl
  84. share/openmolcas/basis_library/j_Basis/DEF-SV-P
  85. share/openmolcas/basis_library/j_Basis/DEF-SVP
  86. share/openmolcas/basis_library/j_Basis/DEF-TZVP
  87. share/openmolcas/basis_library/j_Basis/basis.tbl
  88. share/openmolcas/basis_library/j_Basis/basistype.tbl
  89. share/openmolcas/basis_library/j_Basis/trans.tbl
  90. share/openmolcas/basis_library/jk_Basis/CC-PVTZ
  91. share/openmolcas/basis_library/jk_Basis/DEF-SV-P
  92. share/openmolcas/basis_library/jk_Basis/DEF-SVP
  93. share/openmolcas/basis_library/jk_Basis/basis.tbl
  94. share/openmolcas/basis_library/jk_Basis/basistype.tbl
  95. share/openmolcas/basis_library/jk_Basis/trans.tbl
  96. share/openmolcas/basis_library/trans.tbl
  97. share/openmolcas/bin/alaska.exe
  98. share/openmolcas/bin/averd.exe
  99. share/openmolcas/bin/caspt2.exe
  100. share/openmolcas/bin/casvb.exe
  101. share/openmolcas/bin/ccsdt.exe
  102. share/openmolcas/bin/chcc.exe
  103. share/openmolcas/bin/cht3.exe
  104. share/openmolcas/bin/cpf.exe
  105. share/openmolcas/bin/dynamix.exe
  106. share/openmolcas/bin/espf.exe
  107. share/openmolcas/bin/expbas.exe
  108. share/openmolcas/bin/extf.exe
  109. share/openmolcas/bin/false.exe
  110. share/openmolcas/bin/ffpt.exe
  111. share/openmolcas/bin/gateway.exe
  112. share/openmolcas/bin/genano.exe
  113. share/openmolcas/bin/grid_it.exe
  114. share/openmolcas/bin/guessorb.exe
  115. share/openmolcas/bin/guga.exe
  116. share/openmolcas/bin/gugaci.exe
  117. share/openmolcas/bin/gugadrt.exe
  118. share/openmolcas/bin/last_energy.exe
  119. share/openmolcas/bin/localisation.exe
  120. share/openmolcas/bin/loprop.exe
  121. share/openmolcas/bin/mbpt2.exe
  122. share/openmolcas/bin/mckinley.exe
  123. share/openmolcas/bin/mclr.exe
  124. share/openmolcas/bin/mcpdft.exe
  125. share/openmolcas/bin/motra.exe
  126. share/openmolcas/bin/mpprop.exe
  127. share/openmolcas/bin/mrci.exe
  128. share/openmolcas/bin/mula.exe
  129. share/openmolcas/bin/numerical_gradient.exe
  130. share/openmolcas/bin/parnell.exe
  131. share/openmolcas/bin/poly_aniso.exe
  132. share/openmolcas/bin/qmstat.exe
  133. share/openmolcas/bin/quater.exe
  134. share/openmolcas/bin/rasscf.exe
  135. share/openmolcas/bin/rassi.exe
  136. share/openmolcas/bin/rhodyn.exe
  137. share/openmolcas/bin/rpa.exe
  138. share/openmolcas/bin/scf.exe
  139. share/openmolcas/bin/seward.exe
  140. share/openmolcas/bin/single_aniso.exe
  141. share/openmolcas/bin/slapaf.exe
  142. share/openmolcas/bin/surfacehop.exe
  143. share/openmolcas/bin/symmetrize.exe
  144. share/openmolcas/bin/vibrot.exe
  145. share/openmolcas/data/MolGUI.prgm
  146. share/openmolcas/data/abdata
  147. share/openmolcas/data/alaska.prgm
  148. share/openmolcas/data/averd.prgm
  149. share/openmolcas/data/banner.txt
  150. share/openmolcas/data/caspt2.prgm
  151. share/openmolcas/data/casvb.prgm
  152. share/openmolcas/data/ccsdt.prgm
  153. share/openmolcas/data/chcc.prgm
  154. share/openmolcas/data/check.prgm
  155. share/openmolcas/data/cht3.prgm
  156. share/openmolcas/data/cpf.prgm
  157. share/openmolcas/data/dmrgscf.prgm
  158. share/openmolcas/data/dynamix.prgm
  159. share/openmolcas/data/espf.prgm
  160. share/openmolcas/data/expbas.prgm
  161. share/openmolcas/data/extf.prgm
  162. share/openmolcas/data/false.prgm
  163. share/openmolcas/data/ffpt.prgm
  164. share/openmolcas/data/functionals.txt
  165. share/openmolcas/data/gateway.prgm
  166. share/openmolcas/data/genano.prgm
  167. share/openmolcas/data/global.prgm
  168. share/openmolcas/data/grid_it.prgm
  169. share/openmolcas/data/guessorb.prgm
  170. share/openmolcas/data/guga.prgm
  171. share/openmolcas/data/gugaci.prgm
  172. share/openmolcas/data/gugadrt.prgm
  173. share/openmolcas/data/info.txt
  174. share/openmolcas/data/inporb_files.prgm
  175. share/openmolcas/data/inputs.tpl
  176. share/openmolcas/data/isotope_data.txt
  177. share/openmolcas/data/keyword.db
  178. share/openmolcas/data/keyword.xml
  179. share/openmolcas/data/landing.txt
  180. share/openmolcas/data/last_energy.prgm
  181. share/openmolcas/data/localisation.prgm
  182. share/openmolcas/data/loprop.prgm
  183. share/openmolcas/data/mbpt2.prgm
  184. share/openmolcas/data/mckinley.prgm
  185. share/openmolcas/data/mclr.prgm
  186. share/openmolcas/data/mcpdft.prgm
  187. share/openmolcas/data/modalias.txt
  188. share/openmolcas/data/motra.prgm
  189. share/openmolcas/data/mpprop.prgm
  190. share/openmolcas/data/mpssi.prgm
  191. share/openmolcas/data/mrci.prgm
  192. share/openmolcas/data/mula.prgm
  193. share/openmolcas/data/nevpt2.prgm
  194. share/openmolcas/data/numerical_gradient.prgm
  195. share/openmolcas/data/poly_aniso.prgm
  196. share/openmolcas/data/qmstat.prgm
  197. share/openmolcas/data/quater.prgm
  198. share/openmolcas/data/rasscf.prgm
  199. share/openmolcas/data/rassi.prgm
  200. share/openmolcas/data/rcodes.txt
  201. share/openmolcas/data/rhodyn.prgm
  202. share/openmolcas/data/rpa.prgm
  203. share/openmolcas/data/rysrw
  204. share/openmolcas/data/scf.prgm
  205. share/openmolcas/data/seward.prgm
  206. share/openmolcas/data/single_aniso.prgm
  207. share/openmolcas/data/slapaf.prgm
  208. share/openmolcas/data/surfacehop.prgm
  209. share/openmolcas/data/symmetrize.prgm
  210. share/openmolcas/data/vibrot.prgm
  211. share/openmolcas/data/wfa.prgm
  212. share/openmolcas/molcas.rte
  213. share/openmolcas/pymolcas
  214. share/openmolcas/sbin/help_basis
  215. share/openmolcas/sbin/help_doc
  216. share/openmolcas/sbin/help_func
  217. share/openmolcas/sbin/setup
  218. share/openmolcas/sbin/version
  219. @owner
  220. @group
  221. @mode
Collapse this list.
Dependency lines:
  • openmolcas>0:science/openmolcas
To install the port:
cd /usr/ports/science/openmolcas/ && make install clean
To add the package, run one of these commands:
  • pkg install science/openmolcas
  • pkg install openmolcas
NOTE: If this package has multiple flavors (see below), then use one of them instead of the name specified above.
PKGNAME: openmolcas
Flavors: there is no flavor information for this port.
distinfo:
Packages (timestamps in pop-ups are UTC):
openmolcas
ABIlatestquarterly
FreeBSD:11:aarch64--
FreeBSD:11:amd64--
FreeBSD:11:armv6--
FreeBSD:11:i386--
FreeBSD:11:mips--
FreeBSD:11:mips64--
FreeBSD:12:aarch64-22.02_1
FreeBSD:12:amd6422.0622.02_1
FreeBSD:12:armv6--
FreeBSD:12:armv7--
FreeBSD:12:i386--
FreeBSD:12:mips--
FreeBSD:12:mips64--
FreeBSD:12:powerpc64--
FreeBSD:13:aarch6422.0622.02_1
FreeBSD:13:amd6422.0622.02_1
FreeBSD:13:armv6--
FreeBSD:13:armv7--
FreeBSD:13:i386--
FreeBSD:13:mips--
FreeBSD:13:mips64--
FreeBSD:13:powerpc64--
FreeBSD:13:riscv64--
FreeBSD:14:aarch6422.06-
FreeBSD:14:amd6422.06-
FreeBSD:14:armv6--
FreeBSD:14:armv7--
FreeBSD:14:i386--
FreeBSD:14:mips--
FreeBSD:14:mips64--
FreeBSD:14:powerpc64--
FreeBSD:14:riscv64--
 

Dependencies
NOTE: FreshPorts displays only information on required and default dependencies. Optional dependencies are not covered.
Build dependencies:
  1. py39-pyparsing>0 : devel/py-pyparsing@py39
  2. chemps2 : science/chemps2
  3. cmake : devel/cmake-core
  4. gfortran11 : lang/gcc11
  5. python3.9 : lang/python39
  6. gcc11 : lang/gcc11
  7. as : devel/binutils
Runtime dependencies:
  1. gfortran11 : lang/gcc11
  2. python3.9 : lang/python39
  3. gcc11 : lang/gcc11
Library dependencies:
  1. libhdf5.so : science/hdf5
  2. libsz.so : science/libaec
  3. libxc.so : science/libxc
There are no ports dependent upon this port

Configuration Options:
Options name:

USES:

FreshPorts was unable to extract/find any pkg message
Master Sites:
Expand this list (2 items)
Collapse this list.
  1. https://codeload.github.com/openmolcas/openmolcas/tar.gz/22.06?dummy=/
  2. https://gitlab.com/Molcas/OpenMolcas/-/archive/17238da5c339c41ddf14ceb88f139d57143d7a14.tar.gz?dummy=/
Collapse this list.

Number of commits found: 9

Commit History - (may be incomplete: see SVNWeb link above for full details)
CommitCreditsLog message
07 Sep 2022 21:58:51
commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4commit hash:fb16dfecae4a6efac9f3a78e0b759fb7a3c53de4 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
Remove WWW entries moved into port Makefiles

Commit b7f05445c00f has added WWW entries to port Makefiles based on
WWW: lines in pkg-descr files.

This commit removes the WWW: lines of moved-over URLs from these
pkg-descr files.

Approved by:		portmgr (tcberner)
22.06
07 Sep 2022 21:10:59
commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52commit hash:b7f05445c00f2625aa19b4154ebcbce5ed2daa52 files touched by this commit
Stefan Eßer (se) search for other commits by this committer
Add WWW entries to port Makefiles

It has been common practice to have one or more URLs at the end of the
ports' pkg-descr files, one per line and prefixed with "WWW:". These
URLs should point at a project website or other relevant resources.

Access to these URLs required processing of the pkg-descr files, and
they have often become stale over time. If more than one such URL was
present in a pkg-descr file, only the first one was tarnsfered into
the port INDEX, but for many ports only the last line did contain the
port specific URL to further information.

There have been several proposals to make a project URL available as
a macro in the ports' Makefiles, over time.
(Only the first 15 lines of the commit message are shown above View all of this commit message)
22.06
20 Aug 2022 17:48:45
commit hash:04b86d3e963ecb0cd693a4503eeff8eda777e2e2commit hash:04b86d3e963ecb0cd693a4503eeff8eda777e2e2commit hash:04b86d3e963ecb0cd693a4503eeff8eda777e2e2 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmolcas: Fix debug build
22.06
08 Aug 2022 07:00:17
commit hash:fce13a2aa0890a4880f8f5fd1a5503389c17f5c2commit hash:fce13a2aa0890a4880f8f5fd1a5503389c17f5c2commit hash:fce13a2aa0890a4880f8f5fd1a5503389c17f5c2 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmolcas: Broken on armv7

Reported by:	fallout
22.06
26 Jul 2022 17:05:36
commit hash:6f94e40e34dbb6d709068840e1bbb946eac250f2commit hash:6f94e40e34dbb6d709068840e1bbb946eac250f2commit hash:6f94e40e34dbb6d709068840e1bbb946eac250f2 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmolcas: Update 22.02 -> 22.06

Also test target is added.
The workaround for the cmake bug when cmake fails to find the
physical memory size is added.
22.02_2
20 Jul 2022 14:35:24
commit hash:5564b3b420db29745d2d4981d1963200ddf53e35commit hash:5564b3b420db29745d2d4981d1963200ddf53e35commit hash:5564b3b420db29745d2d4981d1963200ddf53e35 files touched by this commit
Tobias C. Berner (tcberner) search for other commits by this committer
science/hdf5: bump PORTREVISION of consumers

The SO-version increased in the update to 1.12.2 in
a43418b81530f7e897abfbe18dd59f44265a1a0f .

Reported by:	VVD <vvd@unislabs.com>
22.02_1
16 Jun 2022 15:13:01
commit hash:328ae4074233a5b85e0e38efece1af5dcc218160commit hash:328ae4074233a5b85e0e38efece1af5dcc218160commit hash:328ae4074233a5b85e0e38efece1af5dcc218160 files touched by this commit
Po-Chuan Hsieh (sunpoet) search for other commits by this committer
*/*: Replace science/szip with science/libaec

- Bump PORTREVISION of dependent ports for dependency change

szip does not allow redistribution in binary form without proper commercial
license. Its LICENSE_PERMS should be set to no-auto-accept which blocks building
this port, therefore building dependent ports are also blocked. Switch all
dependent ports to science/libaec to avoid conflicts and license issue.

PR:		228743, 246097, 250165
22.02
29 May 2022 05:52:44
commit hash:ab1df5c79463bec2b295dff471c15ada9c0fa131commit hash:ab1df5c79463bec2b295dff471c15ada9c0fa131commit hash:ab1df5c79463bec2b295dff471c15ada9c0fa131 files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmolcas: Broken on i386

Reported by:	fallout
22.02
24 May 2022 19:51:18
commit hash:3079ad1eeb3730a0967ebcc19aa81f56d6e3e90bcommit hash:3079ad1eeb3730a0967ebcc19aa81f56d6e3e90bcommit hash:3079ad1eeb3730a0967ebcc19aa81f56d6e3e90b files touched by this commit
Yuri Victorovich (yuri) search for other commits by this committer
science/openmolcas: New port: Quantum chemistry software package

OpenMolcas has issues: it doesn't respect UNIX file path
conventions, it expects the installation directory to be writable.

Currently it needs to be either run as root, or after chown,
or after copying the entire tree to the home directory.

Hopefully they will resolve these issues.

Number of commits found: 9